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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:02 UTC

HMDB ID

HMDB0015585

Secondary Accession Numbers

HMDB15585

Metabolite Identification

Common Name

Chlophedianol

Description

Chlophedianol, also known as clofedanolum or antitussin, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Chlophedianol is a drug which is used in the treatment of dry cough. Based on a literature review very few articles have been published on Chlophedianol.

Structure

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

HMDB0015585
     RDKit          3D
Chlophedianol
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.4361    1.3171    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1025    0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -0.5299   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.2388   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.1085    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.0417    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.3167    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.2812    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -1.6052   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -2.8222   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -3.7421   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -3.4636    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -2.2292    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    1.1542    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    2.0952   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    3.1456   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    3.1731   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    2.2215   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.2120    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -0.0217    1.1835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.9331   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4747    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    1.7058    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -0.8539   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.3718   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.3050   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.3636   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.3191   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.1133    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.6011    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.2762    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9188   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -3.1185   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -4.7121   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -4.2061    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -2.0105    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.1143   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    3.8987   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    3.9824   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    2.2845   -0.2904 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13  8  1  0
 19 14  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
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

4837
  Mrv0541 02231217572D          

 20 21  0  0  1  0            999 V2000
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015585

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

> <INCHI_KEY>
WRCHFMBCVFFYEQ-UHFFFAOYSA-N

> <FORMULA>
C17H20ClNO

> <MOLECULAR_WEIGHT>
289.8

> <EXACT_MASS>
289.123341974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.252676189880283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4578342819999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183452891961362

> <JCHEM_PKA_STRONGEST_BASIC>
8.8734015582119

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
84.93660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baltix

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015585
     RDKit          3D
Chlophedianol
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.4361    1.3171    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1025    0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -0.5299   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.2388   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.1085    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.0417    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.3167    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.2812    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -1.6052   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -2.8222   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -3.7421   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -3.4636    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -2.2292    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    1.1542    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    2.0952   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    3.1456   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    3.1731   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    2.2215   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.2120    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -0.0217    1.1835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.9331   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4747    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    1.7058    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -0.8539   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.3718   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.3050   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.3636   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.3191   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.1133    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.6011    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.2762    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9188   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -3.1185   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -4.7121   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -4.2061    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -2.0105    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.1143   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    3.8987   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    3.9824   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    2.2845   -0.2904 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13  8  1  0
 19 14  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
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4837                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080  -1.540   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       9.597   1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.057   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.367   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.367   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.747  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747   4.620   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    4                                                            
CONECT    3    6   13   14                                                  
CONECT    4    2    5    7    8                                             
CONECT    5    4    6                                                       
CONECT    6    3    5                                                       
CONECT    7    4    9   10                                                  
CONECT    8    4   11   12                                                  
CONECT    9    1    7   15                                                  
CONECT   10    7   16                                                       
CONECT   11    8   17                                                       
CONECT   12    8   18                                                       
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15    9   19                                                       
CONECT   16   10   19                                                       
CONECT   17   11   20                                                       
CONECT   18   12   20                                                       
CONECT   19   15   16                                                       
CONECT   20   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0015585
HETATM    1  C1  UNL     1       3.436   1.317   0.243  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.191  -0.102   0.092  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.806  -0.530  -1.150  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.737  -0.239  -0.132  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.959   0.109   1.067  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.523   0.042   1.007  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.960   0.317   2.330  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.010  -1.281   0.583  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.937  -1.605  -0.750  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.365  -2.822  -1.201  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.878  -3.742  -0.315  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.970  -3.464   1.021  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.530  -2.229   1.438  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.183   1.154   0.245  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.499   2.095  -0.422  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.183   3.146  -1.073  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.553   3.173  -1.000  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.281   2.221  -0.321  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.584   1.212   0.301  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -3.455  -0.022   1.183  1.00  0.00          CL  
HETATM   21  H1  UNL     1       2.937   1.933  -0.536  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.543   1.475   0.203  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.129   1.706   1.243  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.856  -0.854  -1.014  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.202  -1.372  -1.571  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.831   0.305  -1.891  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.637  -1.364  -0.353  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.540   0.319  -1.041  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.209   1.113   1.498  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.278  -0.601   1.889  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.829   1.276   2.536  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.539  -0.919  -1.510  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.323  -3.119  -2.260  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.216  -4.712  -0.700  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.382  -4.206   1.719  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.605  -2.011   2.505  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.561   2.114  -0.460  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.613   3.899  -1.610  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.073   3.982  -1.502  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.362   2.284  -0.290  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    8   14
CONECT    7   31
CONECT    8    9    9   13
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   36
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20
END

HMDB0015585
     RDKit          3D
Chlophedianol
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.4361    1.3171    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1025    0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -0.5299   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.2388   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.1085    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.0417    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.3167    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -1.2812    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -1.6052   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -2.8222   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -3.7421   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -3.4636    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -2.2292    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    1.1542    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    2.0952   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    3.1456   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    3.1731   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    2.2215   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.2120    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -0.0217    1.1835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.9331   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4747    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    1.7058    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -0.8539   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.3718   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.3050   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -1.3636   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.3191   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.1133    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.6011    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.2762    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9188   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -3.1185   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -4.7121   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -4.2061    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -2.0105    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.1143   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    3.8987   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    3.9824   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    2.2845   -0.2904 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13  8  1  0
 19 14  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
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Clofedanolum	ChEBI
Antitussin	Kegg
Chlophendianol hydrochloride	HMDB
2-Chloro-alpha-(2-dimethylaminoethyl)benzhydrol	HMDB
Baltix	HMDB
Clofedanol hydrochloride	HMDB
1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenyl-1-propanol	HMDB
1-Phenyl-1-(O-chlorophenyl)-3-dimethylaminopropanol	HMDB
2-Chloro-alpha-(2-(dimethylamino)ethyl)benzhydrol	HMDB
alpha-(Dimethylaminoethyl)-O-chlorobenzhydrol	HMDB
Chlofedanol	HMDB
Clofedano	HMDB
Clofedanol	HMDB
Clophedianol base	HMDB
1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone	HMDB
Carfenazina	HMDB
Carfenazine	HMDB
Carfenazinum	HMDB
Carphenazin	HMDB
2-(ACETYLOXY)benzoIC ACID	HMDB
2-Acetoxybenzenecarboxylic acid	HMDB
2-Acetoxybenzoic acid	HMDB
Acetylsalicylate	HMDB
Acetylsalicylsaeure	HMDB
Acide 2-(acetyloxy)benzoique	HMDB
Acide acetylsalicylique	HMDB
Acido acetilsalicilico	HMDB
Acidum acetylsalicylicum	HMDB
ASA	HMDB
Azetylsalizylsaeure	HMDB
Easprin	HMDB
O-Acetoxybenzoic acid	HMDB
O-Acetylsalicylic acid	HMDB
O-Carboxyphenyl acetate	HMDB
Salicylic acid acetate	HMDB
Acetylsalicylic acid	HMDB
Aspalon	HMDB
Durlaza	HMDB
2-(ACETYLOXY)benzoate	HMDB
2-Acetoxybenzenecarboxylate	HMDB
2-Acetoxybenzoate	HMDB
O-Acetoxybenzoate	HMDB
O-Acetylsalicylate	HMDB
O-Carboxyphenyl acetic acid	HMDB
Salicylate acetate	HMDB
Salicylic acid acetic acid	HMDB
2-Carboxyphenyl acetate	HMDB
Acenterine	HMDB
Acetard	HMDB
Aceticyl	HMDB
Acetol	HMDB
Acetonyl	HMDB
Acetophen	HMDB
Acetosal	HMDB
Acetosalin	HMDB
Acetylin	HMDB
Acetyonyl	HMDB
Acetysal	HMDB
Acetysalicylic acid	HMDB
Acylpyrin	HMDB
Asatard	HMDB
Aspergum	HMDB
Aspirdrops	HMDB
Benaspir	HMDB
Bialpirinia	HMDB
Bufferin	HMDB
Caprin	HMDB
Cardioaspirina	HMDB
Ecolen	HMDB
Ecotrin	HMDB
Empirin	HMDB
Endosprin	HMDB
Endydol	HMDB
O-(Acetyloxy)benzoate	HMDB
O-(Acetyloxy)benzoic acid	HMDB
Persistin	HMDB
Pharmacin	HMDB
Polopiryna	HMDB
Premaspin	HMDB
Rheumintabletten	HMDB
Rhodine	HMDB
Salcetogen	HMDB
Saletin	HMDB
Salospir	HMDB
Solprin	HMDB
Solprin acid	HMDB
Solpyron	HMDB
Tasprin	HMDB
Temperal	HMDB
Toldex	HMDB
Triaminicin	HMDB
Magnecyl	HMDB
Polopirin	HMDB
Solupsan	HMDB
Zorprin	HMDB
Dispril	HMDB
Aloxiprimum	HMDB
Colfarit	HMDB
Micristin	HMDB
Acid, acetylsalicylic	HMDB
Chlophedianol	ChEBI

Chemical Formula

C₁₇H₂₀ClNO

Average Molecular Weight

289.8

Monoisotopic Molecular Weight

289.123341974

IUPAC Name

1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol

Traditional Name

baltix

CAS Registry Number

791-35-5

SMILES

CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

InChI Key

WRCHFMBCVFFYEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Chlorobenzene
Aralkylamine
Halobenzene
Aryl chloride
Aryl halide
1,3-aminoalcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.062 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.46	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.94 m³·mol⁻¹	ChemAxon
Polarizability	31.25 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]+	161.734	30932474
DeepCCS	[M-H]-	159.376	30932474
DeepCCS	[M-2H]-	192.262	30932474
DeepCCS	[M+Na]+	167.827	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	161.8	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	171.2	32859911
AllCCS	[M+HCOO]-	171.3	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.	7.28 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6729 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	86.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	849.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	358.4 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	422.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	747.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	812.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	220.3 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	994.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	399.5 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	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlophedianol	CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl	2822.0	Standard polar	33892256
Chlophedianol	CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl	2115.8	Standard non polar	33892256
Chlophedianol	CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl	2091.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlophedianol,1TMS,isomer #1	CN(C)CCC(O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1Cl	2144.4	Semi standard non polar	33892256
Chlophedianol,1TBDMS,isomer #1	CN(C)CCC(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1Cl	2391.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlophedianol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6920000000-9663bc4c9b4c6cddf803	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlophedianol GC-MS (1 TMS) - 70eV, Positive	splash10-000l-3190000000-c824c404a084a83de8cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlophedianol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0pb9-9560000000-539851d74afb04d60422	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 10V, Positive-QTOF	splash10-002f-0490000000-3b2ca74cacc7304a7ac4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Positive-QTOF	splash10-0007-0290000000-6bbcb1c25f0ce2866aa3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Positive-QTOF	splash10-0a7i-3900000000-14ead6824a79b1c917d0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 10V, Negative-QTOF	splash10-000i-0090000000-f2501d0b07fcc1bbf258	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Negative-QTOF	splash10-002r-6190000000-130788ec7458ac9f9483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Negative-QTOF	splash10-00or-9450000000-03b65fc4b4d7b5b0a9df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 10V, Positive-QTOF	splash10-0006-0090000000-14dbfe1b830a461833ee	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Positive-QTOF	splash10-052f-2090000000-f53ebc7ce557c3f61718	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Positive-QTOF	splash10-0a6r-9340000000-65e2916096fe866007e2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 10V, Negative-QTOF	splash10-000i-0090000000-3833a1b9bfc0387cd5b7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 20V, Negative-QTOF	splash10-000i-3390000000-563ec7bd3091dfff650a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlophedianol 40V, Negative-QTOF	splash10-001i-9570000000-b5963bbd2197b868f196	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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 DB04837	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB04837	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

DB04837

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clofedanol

METLIN ID

Not Available

PubChem Compound

2795

PDB ID

Not Available

ChEBI ID

135207

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

Not Available

Enzymes

Enzyme Details

1. 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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Maurer H, Pfleger K: Identification and differentiation of alkylamine antihistamines and their metabolites in urine by computerized gas chromatography-mass spectrometry. J Chromatogr. 1988 Aug 19;430(1):31-41. [PubMed:2905706 ]

Showing metabocard for Chlophedianol (HMDB0015585)

MOL for HMDB0015585 (Chlophedianol)

3D MOL for HMDB0015585 (Chlophedianol)

3D SDF for HMDB0015585 (Chlophedianol)

3D-SDF for HMDB0015585 (Chlophedianol)

PDB for HMDB0015585 (Chlophedianol)

3D PDB for HMDB0015585 (Chlophedianol)

SMILES for HMDB0015585 (Chlophedianol)

INCHI for HMDB0015585 (Chlophedianol)

Structure for HMDB0015585 (Chlophedianol)

3D Structure for HMDB0015585 (Chlophedianol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References