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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:38:30 UTC

Update Date

2022-03-07 03:18:13 UTC

HMDB ID

HMDB0240229

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxyethylpromethazine

Description

Hydroxyethylpromethazine belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. In humans, hydroxyethylpromethazine is involved in the hydroxyethylpromethazine h1-antihistamine action pathway. Based on a literature review very few articles have been published on Hydroxyethylpromethazine.

Structure

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

HMDB0240229
     RDKit          3D
Hydroxyethylpromethazine
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0853    0.7865    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.0625    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.2953   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2060   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.0769   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -2.2212   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -3.4589   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.6543   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -2.5332    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.2920    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    0.0788    0.9035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.5399    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.7161    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    3.8875    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    3.8487    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    2.6432    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.4248    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.0179   -0.6128 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.3799    1.2525   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.0578   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.0231    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.4164    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.1234    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    1.7407    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.8924    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    0.2088    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.0978    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.4792   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.2189   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -2.1730   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -4.3200   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -4.6325    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -2.6658    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    2.7638    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    4.8090    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    4.7740    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.6641   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    2.1485   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    1.2045   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.3338   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.1202   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.0134   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.8154   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    0.6752    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.3835   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -1.3554    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -2.0231   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.8988    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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 22 47  1  0
 23 48  1  0
M  CHG  1  18   1
M  END


  Mrv1652309191722312D          

 23 25  0  0  0  0            999 V2000
   -0.8482   -0.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.4365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2772    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    1.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  0  0  0  0
  2 11  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 22  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
HMDB0240229

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1

> <INCHI_KEY>
PDSVTRQOBUIQBQ-UHFFFAOYSA-N

> <FORMULA>
C19H25N2OS

> <MOLECULAR_WEIGHT>
329.48

> <EXACT_MASS>
329.168211027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43650378754373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]azanium

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.5648677768050783

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.967903921478978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.250238824745095

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
110.71079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyethylpromethazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0240229
     RDKit          3D
Hydroxyethylpromethazine
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0853    0.7865    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.0625    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.2953   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2060   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.0769   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -2.2212   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -3.4589   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.6543   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -2.5332    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.2920    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    0.0788    0.9035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.5399    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.7161    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    3.8875    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    3.8487    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    2.6432    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.4248    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.0179   -0.6128 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.3799    1.2525   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.0578   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.0231    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.4164    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.1234    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    1.7407    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.8924    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    0.2088    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.0978    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.4792   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.2189   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -2.1730   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -4.3200   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -4.6325    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -2.6658    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    2.7638    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    4.8090    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    4.7740    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.6641   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    2.1485   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    1.2045   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.3338   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.1202   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.0134   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.8154   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    0.6752    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.3835   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -1.3554    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -2.0231   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.8988    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 12 13  2  0
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  2 18  1  0
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 18 20  1  0
 18 21  1  0
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 22 23  1  0
 17  4  1  0
 10  5  1  0
 17 12  1  0
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  6 30  1  0
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  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
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 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
M  CHG  1  18   1
M  END

HEADER    PROTEIN                                 19-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-17         0                                  
HETATM    1  N   UNK     0      -1.583  -1.168   0.000  0.00  0.00           N+0
HETATM    2  S   UNK     0      -1.583  -4.248   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -5.585  -1.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.585  -3.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.251  -4.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.917  -3.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.917  -1.938   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.251  -1.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.084  -1.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.250  -1.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.250  -3.478   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.084  -4.248   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.418  -3.478   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.418  -1.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.583   0.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.917   1.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.251   0.371   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.917   2.681   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      -4.251   3.451   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.583   3.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.917   4.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.584   2.681   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.918   3.451   0.000  0.00  0.00           O+0
CONECT    1    7   10   15                                                  
CONECT    2    6   11                                                       
CONECT    3    4    8                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    2                                                  
CONECT    7    6    8    1                                                  
CONECT    8    7    3                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11    1                                                  
CONECT   11   10   12    2                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    1   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   22   18                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0240229
HETATM    1  C1  UNL     1       1.085   0.786   1.332  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.012  -0.062   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.089   0.295  -0.843  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.428   0.206  -0.301  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.027  -1.077  -0.208  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.380  -2.221  -0.643  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.958  -3.459  -0.557  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.221  -3.654  -0.033  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.873  -2.533   0.400  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.301  -1.292   0.317  1.00  0.00           C  
HETATM   11  S1  UNL     1      -4.266   0.079   0.904  1.00  0.00           S  
HETATM   12  C10 UNL     1      -3.283   1.540   0.675  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.848   2.716   1.087  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.148   3.887   0.954  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.895   3.849   0.410  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.346   2.643   0.001  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.032   1.425   0.120  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.273   0.018  -0.613  1.00  0.00           N1+
HETATM   19  C16 UNL     1       2.380   1.252  -1.387  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.339  -1.058  -1.583  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.429  -0.023   0.235  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.848  -1.416   0.623  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.870  -2.123   1.315  1.00  0.00           O  
HETATM   24  H1  UNL     1       1.622   1.741   1.200  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.083   0.892   1.794  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.667   0.209   2.080  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.906  -1.098   0.444  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.035  -0.479  -1.681  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.011   1.219  -1.408  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.414  -2.173  -1.067  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.426  -4.320  -0.903  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.656  -4.632   0.026  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.879  -2.666   0.821  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.846   2.764   1.523  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.607   4.809   1.283  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.353   4.774   0.310  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.367   2.664  -0.399  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.164   2.148  -0.774  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.835   1.205  -2.332  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.470   1.334  -1.660  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.432  -1.120  -1.869  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.960  -2.013  -1.226  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.825  -0.815  -2.544  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.353   0.675   1.076  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.283   0.384  -0.389  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.722  -1.355   1.332  1.00  0.00           H  
HETATM   47  H24 UNL     1       4.186  -2.023  -0.213  1.00  0.00           H  
HETATM   48  H25 UNL     1       2.850  -1.899   2.280  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   18   27
CONECT    3    4   28   29
CONECT    4    5   17
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   18   19   20   21
CONECT   19   38   39   40
CONECT   20   41   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   48
END

HMDB0240229
     RDKit          3D
Hydroxyethylpromethazine
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0853    0.7865    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.0625    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.2953   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2060   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.0769   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -2.2212   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -3.4589   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.6543   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -2.5332    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.2920    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    0.0788    0.9035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.5399    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.7161    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    3.8875    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    3.8487    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    2.6432    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.4248    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.0179   -0.6128 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.3799    1.2525   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -1.0578   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.0231    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.4164    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.1234    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    1.7407    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.8924    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    0.2088    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -1.0978    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.4792   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.2189   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -2.1730   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -4.3200   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -4.6325    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -2.6658    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    2.7638    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    4.8090    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    4.7740    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.6641   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    2.1485   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    1.2045   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.3338   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -1.1202   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.0134   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.8154   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    0.6752    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.3835   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -1.3554    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -2.0231   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.8988    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 17  4  1  0
 10  5  1  0
 17 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
M  CHG  1  18   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Hydroxyethylpromethazine	HMDB
Hydroxyethylpromethazine	HMDB

Chemical Formula

C₁₉H₂₅N₂OS

Average Molecular Weight

329.48

Monoisotopic Molecular Weight

329.168211027

IUPAC Name

(2-hydroxyethyl)dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]azanium

Traditional Name

hydroxyethylpromethazine

CAS Registry Number

7647-63-4

SMILES

CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)CCO

InChI Identifier

InChI=1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1

InChI Key

PDSVTRQOBUIQBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Para-thiazine
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
1,2-aminoalcohol
Tertiary amine
Alkanolamine
Azacycle
Thioether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic salt
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.34	ALOGPS
logP	-0.56	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3.3	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	110.71 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	179.13	31661259
AllCCS	[M-H]-	183.658	31661259
DeepCCS	[M-2H]-	203.916	30932474
DeepCCS	[M+Na]+	179.157	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	184.7	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.	3.41 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2871 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1204.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.7 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	426.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	547.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1070.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	341.6 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	1247.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	290.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	336.5 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	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyethylpromethazine	CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)CCO	3898.0	Standard polar	33892256
Hydroxyethylpromethazine	CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)CCO	2095.1	Standard non polar	33892256
Hydroxyethylpromethazine	CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)CCO	2548.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyethylpromethazine,1TMS,isomer #1	CC(CN1C2=CC=CC=C2SC2=CC=CC=C21)[N+](C)(C)CCO[Si](C)(C)C	2691.3	Semi standard non polar	33892256
Hydroxyethylpromethazine,1TBDMS,isomer #1	CC(CN1C2=CC=CC=C2SC2=CC=CC=C21)[N+](C)(C)CCO[Si](C)(C)C(C)(C)C	2913.5	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 - Hydroxyethylpromethazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qa-9160000000-79b64763ba469372ebff	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethylpromethazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyethylpromethazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylpromethazine 10V, Positive-QTOF	splash10-004i-0129000000-22ad0cb54ba00b8c8812	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylpromethazine 20V, Positive-QTOF	splash10-0006-7191000000-81ee8ac5baec8c08dd82	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylpromethazine 40V, Positive-QTOF	splash10-03dr-6390000000-47b1f4bef6a8543e5eec	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylpromethazine 10V, Positive-QTOF	splash10-000i-3093000000-dd0535580bc7c984eb6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylpromethazine 20V, Positive-QTOF	splash10-0udr-2091000000-bc0bda029e960590554d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyethylpromethazine 40V, Positive-QTOF	splash10-0w29-3290000000-ff89718b3b760ced9450	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

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

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13840

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxyethylpromethazine

METLIN ID

Not Available

PubChem Compound

16406

PDB ID

Not Available

ChEBI ID

Not Available

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

Montgomery LC, Deuster PA: Effects of antihistamine medications on exercise performance. Implications for sportspeople. Sports Med. 1993 Mar;15(3):179-95. [PubMed:7680815 ]

Showing metabocard for Hydroxyethylpromethazine (HMDB0240229)

MOL for HMDB0240229 (Hydroxyethylpromethazine)

3D MOL for HMDB0240229 (Hydroxyethylpromethazine)

3D SDF for HMDB0240229 (Hydroxyethylpromethazine)

3D-SDF for HMDB0240229 (Hydroxyethylpromethazine)

PDB for HMDB0240229 (Hydroxyethylpromethazine)

3D PDB for HMDB0240229 (Hydroxyethylpromethazine)

SMILES for HMDB0240229 (Hydroxyethylpromethazine)

INCHI for HMDB0240229 (Hydroxyethylpromethazine)

Structure for HMDB0240229 (Hydroxyethylpromethazine)

3D Structure for HMDB0240229 (Hydroxyethylpromethazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra