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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:46 UTC

HMDB ID

HMDB0014886

Secondary Accession Numbers

HMDB14886

Metabolite Identification

Common Name

Carbinoxamine

Description

Carbinoxamine is a first generation antihistamine that competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. The product label for carbinoxamine as an over the counter cough and cold medicine is being modified to state 'do not use' in children under 4 years of age in order to prevent and reduce misuse, as many unapproved carbinoxamine-containing preparations contained inappropriate labeling, which promoted unapproved uses (including management of congestion, cough, the common cold, and the use in children under 2 years of age), which can potentially cause serious health risks.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014886
     RDKit          3D
Carbinoxamine
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.4467   -1.0899   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.2001   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    1.2796    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2212   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.0469    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.0867   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.0743    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.0689    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.6875   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7511   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    3.2135    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    4.5441    0.3453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    2.5922    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    1.5388    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.2813   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.1948    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -3.3134    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -3.4535   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.5180   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -1.4660   -1.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -1.4108    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.8285   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -1.0466    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.9569    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.9195    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.9071   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    1.1876   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.6225   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8104    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -0.9635    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.2005    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    1.3355   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    3.2513   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    2.9363    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.0949    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -2.0691    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -4.0752    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -4.3412   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.6808   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  8  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END

748
  Mrv0541 02231214582D          

 20 21  0  0  1  0            999 V2000
    3.7935   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014886

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3

> <INCHI_KEY>
OJFSXZCBGQGRNV-UHFFFAOYSA-N

> <FORMULA>
C16H19ClN2O

> <MOLECULAR_WEIGHT>
290.788

> <EXACT_MASS>
290.118590947

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.699436427863958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2719406193333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867034608008378

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
82.12780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbinoxamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014886
     RDKit          3D
Carbinoxamine
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.4467   -1.0899   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.2001   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    1.2796    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2212   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.0469    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.0867   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.0743    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.0689    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.6875   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7511   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    3.2135    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    4.5441    0.3453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    2.5922    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    1.5388    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.2813   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.1948    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -3.3134    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -3.4535   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.5180   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -1.4660   -1.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -1.4108    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.8285   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -1.0466    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.9569    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.9195    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.9071   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    1.1876   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.6225   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8104    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -0.9635    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.2005    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    1.3355   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    3.2513   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    2.9363    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.0949    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -2.0691    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -4.0752    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -4.3412   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.6808   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  8  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 748                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       7.081  -5.775   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       5.748   1.155   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       4.414   5.005   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       8.415   2.695   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.748   2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748   5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   5.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415  -3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -3.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -4.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748   3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   2.695   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2    5    6                                                       
CONECT    3    7   13   14                                                  
CONECT    4    9   19                                                       
CONECT    5    2    8    9                                                  
CONECT    6    2    7                                                       
CONECT    7    3    6                                                       
CONECT    8    5   10   11                                                  
CONECT    9    4    5   12                                                  
CONECT   10    8   15                                                       
CONECT   11    8   16                                                       
CONECT   12    9   18                                                       
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15   10   17                                                       
CONECT   16   11   17                                                       
CONECT   17    1   15   16                                                  
CONECT   18   12   20                                                       
CONECT   19    4   20                                                       
CONECT   20   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0014886
HETATM    1  C1  UNL     1       4.447  -1.090  -0.034  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.027   0.200  -0.518  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.355   1.280   0.373  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.669   0.221  -0.977  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.651   0.047   0.128  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.413   0.087  -0.475  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.664  -0.074   0.374  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.603   1.069   0.309  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.957   1.687  -0.868  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.859   2.751  -0.848  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.419   3.213   0.331  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -4.548   4.544   0.345  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -3.063   2.592   1.511  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.170   1.539   1.493  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.398  -1.281  -0.075  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.852  -2.195   0.828  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.524  -3.313   0.397  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.707  -3.453  -0.975  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.239  -2.518  -1.863  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.601  -1.466  -1.373  1.00  0.00           N  
HETATM   21  H1  UNL     1       3.968  -1.411   0.897  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.260  -1.828  -0.835  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.560  -1.047   0.113  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.482   1.957   0.541  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.717   0.920   1.366  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.157   1.907  -0.063  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.455   1.188  -1.461  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.524  -0.622  -1.671  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.782   0.810   0.895  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.816  -0.964   0.585  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.332  -0.200   1.440  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.521   1.336  -1.814  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.146   3.251  -1.777  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.491   2.936   2.452  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.931   1.095   2.449  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.700  -2.069   1.901  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.909  -4.075   1.092  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.238  -4.341  -1.281  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.411  -2.681  -2.913  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4
CONECT    3   24   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7
CONECT    7    8   15   31
CONECT    8    9    9   14
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   13
CONECT   13   14   14   34
CONECT   14   35
CONECT   15   16   16   20
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   39
END

HMDB0014886
     RDKit          3D
Carbinoxamine
 39 40  0  0  0  0  0  0  0  0999 V2000
    4.4467   -1.0899   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.2001   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    1.2796    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2212   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.0469    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.0867   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.0743    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.0689    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.6875   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7511   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    3.2135    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    4.5441    0.3453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    2.5922    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    1.5388    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.2813   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.1948    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -3.3134    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -3.4535   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.5180   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -1.4660   -1.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -1.4108    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.8285   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -1.0466    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.9569    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.9195    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.9071   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    1.1876   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.6225   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    0.8104    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -0.9635    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.2005    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    1.3355   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461    3.2513   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    2.9363    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.0949    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -2.0691    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -4.0752    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -4.3412   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -2.6808   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  8  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Carbinoxamine	ChEBI
2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine	ChEBI
Carbinoxamina	ChEBI
Carbinoxamine base	ChEBI
Carbinoxaminum	ChEBI
Paracarbinoxamine	ChEBI
{2-[(4-chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine	ChEBI
2-(p-Chloro-a-(2-(dimethylamino)ethoxy)benzyl)pyridine	Generator
2-(p-Chloro-α-(2-(dimethylamino)ethoxy)benzyl)pyridine	Generator
Carbinoxamine maleate	HMDB
Paracarinoxamine	HMDB
Histex PD	HMDB
Histex CT	HMDB
Histex I-e	HMDB

Chemical Formula

C₁₆H₁₉ClN₂O

Average Molecular Weight

290.788

Monoisotopic Molecular Weight

290.118590947

IUPAC Name

{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

Traditional Name

carbinoxamine

CAS Registry Number

486-16-8

SMILES

CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3

InChI Key

OJFSXZCBGQGRNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary amino compound (CHEBI:3398 )
pyridines (CHEBI:3398 )
monochlorobenzenes (CHEBI:3398 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014886)
Cell membrane (HMDB: HMDB0014886)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Source

Exogenous

Exogenous (HMDB: HMDB0014886)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Carbinoxamine H1-Antihistamine Action (HMDB: HMDB0014886)
Carbinoxamine H1-Antihistamine Action (PathBank: SMP0058797)

Role

Industrial application

H1-receptor antagonist (HMDB: HMDB0014886)
Anti-allergic agent (HMDB: HMDB0014886)

Pharmaceutical industry

Anti-histamine (HMDB: HMDB0014886)
Antiparkinson drug (HMDB: HMDB0014886)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Antimuscarinic (HMDB: HMDB0014886)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.23 g/L	Not Available
LogP	2.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	167.384	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000771

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.13 m³·mol⁻¹	ChemAxon
Polarizability	31.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	164.67	30932474
DeepCCS	[M-H]-	162.312	30932474
DeepCCS	[M-2H]-	195.198	30932474
DeepCCS	[M+Na]+	170.764	30932474
AllCCS	[M+H]+	166.6	32859911
AllCCS	[M+H-H2O]+	162.9	32859911
AllCCS	[M+NH4]+	170.0	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.85 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6978 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1669.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	411.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	217.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	922.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	178.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1005.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	33.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbinoxamine	CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	2932.1	Standard polar	33892256
Carbinoxamine	CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	2119.5	Standard non polar	33892256
Carbinoxamine	CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1	2073.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Carbinoxamine EI-B (Non-derivatized)	splash10-0ab9-9000000000-a413c068c7a879eb2068	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Carbinoxamine EI-B (Non-derivatized)	splash10-0ab9-9000000000-a413c068c7a879eb2068	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbinoxamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-9180000000-b7d95742727b1ef0a3c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbinoxamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0ab9-9200000000-c3abf61d5cdaa81de77d	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Carbinoxamine , positive-QTOF	splash10-0uxr-0490000000-9ece1371a4992f21aa52	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Positive-QTOF	splash10-0006-1090000000-eecfc1a96c21589df023	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Positive-QTOF	splash10-006x-4090000000-f55a8c538f446792b084	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Positive-QTOF	splash10-00di-9210000000-cc26b029a0e987b18446	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Negative-QTOF	splash10-000i-0090000000-dbe5de39fc21f0c12088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Negative-QTOF	splash10-00kr-0190000000-757e5fdc2e3d83027d7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Negative-QTOF	splash10-014i-7890000000-70eeab9a0ba6cc4b2449	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Positive-QTOF	splash10-0f6x-0090000000-8e6319ead8805445ce4f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Positive-QTOF	splash10-0udi-0090000000-b1b5900f97954c8ed449	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Positive-QTOF	splash10-0uk9-5090000000-c844f1f981eb3e25a3bf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 10V, Negative-QTOF	splash10-000i-0090000000-f8ccd79e440175ba372a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 20V, Negative-QTOF	splash10-0gb9-2190000000-37dda60416c010f365ad	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbinoxamine 40V, Negative-QTOF	splash10-0gb9-4490000000-742d9da4f019f9a49ad2	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Carbinoxamine H1-Antihistamine Action		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00748	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00748	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00748

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005796

KNApSAcK ID

Not Available

Chemspider ID

2466

KEGG Compound ID

C06871

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbinoxamine

METLIN ID

Not Available

PubChem Compound

2564

PDB ID

Not Available

ChEBI ID

3398

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

BEALE HD, RAWLING FF, FIGLEY KD: Clistin maleate; a clinical appraisal of a new antihistaminic. J Allergy. 1954 Nov;25(6):521-4. [PubMed:13211145 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

5. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

6. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

7. Cytochrome P450 2C8

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

8. Histamine H1 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
Gene Name:: HRH1
Uniprot ID:: P35367
Molecular weight:: 55783.6

References

Oishi R, Shishido S, Yamori M, Saeki K: Comparison of the effects of eleven histamine H1-receptor antagonists on monoamine turnover in the mouse brain. Naunyn Schmiedebergs Arch Pharmacol. 1994 Feb;349(2):140-4. [PubMed:7513381 ]
Ramadan AA, Mandil H: Spectrophotometric determination of carbinoxamine maleate in pharmaceutical formulations by ternary complex formation with Cu(II) and eosin. Anal Biochem. 2006 Jun 1;353(1):133-7. Epub 2006 Mar 9. [PubMed:16574052 ]
Darby WJ: Nutrition, food needs and technologic priorities: the World Food Conference. Nutr Rev. 1975 Aug;33(8):225-34. [PubMed:1143714 ]
Yang J, Dudley GB: [1,2]-Anionic rearrangement of 2-benzyloxypyridine and related pyridyl ethers. J Org Chem. 2009 Oct 16;74(20):7998-8000. doi: 10.1021/jo901707x. [PubMed:19761204 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Carbinoxamine (HMDB0014886)

MOL for HMDB0014886 (Carbinoxamine)

3D MOL for HMDB0014886 (Carbinoxamine)

3D SDF for HMDB0014886 (Carbinoxamine)

3D-SDF for HMDB0014886 (Carbinoxamine)

PDB for HMDB0014886 (Carbinoxamine)

3D PDB for HMDB0014886 (Carbinoxamine)

SMILES for HMDB0014886 (Carbinoxamine)

INCHI for HMDB0014886 (Carbinoxamine)

Structure for HMDB0014886 (Carbinoxamine)

3D Structure for HMDB0014886 (Carbinoxamine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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