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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014536

Secondary Accession Numbers

HMDB14536

Metabolite Identification

Common Name

Ethopropazine

Description

Ethopropazine is only found in individuals that have used or taken this drug.Ethopropazine (also known as profenamine hydrochloride) is a medication derived from phenothiazine. It is primarily used as an antidyskinetic to treat parkinsonism. It is sold under the trade names Parsidol in the United States and Parsidan in Canada.Ethopropazine's antiparkinson action can be attributed to its anticholinergic properties. Ethopropazine partially blocks central (striatal) cholinergic receptors, thereby helping to balance cholinergic and dopaminergic activity in the basal ganglia; salivation may be decreased, and smooth muscle may be relaxed. Drug-induced extrapyramidal symptoms and those due to parkinsonism may be relieved, but tardive dyskinesia is not alleviated and may be aggravated by anticholinergic effects. Ethopropazine's local anesthetic effect is due to its antagonism of the NMDA glutamate receptor. Glutamate is recognized as an important transmitter in nociceptive pathways, and the N-methyl-D-aspartate (NMDA) subtype of the glutamate receptor, in particular, has been implicated in the mediation of neuropathic pain. Excessive release of glutamate at NMDA receptors on dorsal horn neurons of the spinal cord results in hyperactivation and hypersensitivity of these receptors (perceived as hyperalgesia), thought to be an integral feature of neuropathic pain.

Structure

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

HMDB0014536
     RDKit          3D
Ethopropazine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.9187    2.5585    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.4781   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.2546   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.2872    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.7610    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.6774   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.1813   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.2975   -1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.2035   -0.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.4482   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.6578   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -3.8886   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.9369    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.7665    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -1.5519    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.0764    1.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.2939    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.5354    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    3.6666    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    3.4881   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    2.2297   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.0751   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.4428    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.5759    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.5878    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    1.8321   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    1.4238   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.5345    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -1.0798    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4906    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.4779   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -1.8791    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.6018   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -2.0680   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.3893   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -1.5615   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.0652   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    0.5928   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.6791   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -4.8127   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -4.8548    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -2.7965    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.7029    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    4.6323    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.3770   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.2085   -1.5746 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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  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 13 41  1  0
 14 42  1  0
 18 43  1  0
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 21 46  1  0
M  END

3290
  Mrv0541 02231214392D          

 22 24  0  0  1  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    1.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014536

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3

> <INCHI_KEY>
CDOZDBSBBXSXLB-UHFFFAOYSA-N

> <FORMULA>
C19H24N2S

> <MOLECULAR_WEIGHT>
312.472

> <EXACT_MASS>
312.166019468

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.340232624884834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.001186761000001

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.600902231194752

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
98.00210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethopropazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014536
     RDKit          3D
Ethopropazine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.9187    2.5585    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.4781   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.2546   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.2872    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.7610    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.6774   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.1813   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.2975   -1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.2035   -0.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.4482   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.6578   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -3.8886   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.9369    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.7665    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -1.5519    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.0764    1.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.2939    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.5354    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    3.6666    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    3.4881   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    2.2297   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.0751   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.4428    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.5759    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.5878    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    1.8321   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    1.4238   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.5345    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -1.0798    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4906    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.4779   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -1.8791    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.6018   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -2.0680   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.3893   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -1.5615   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.0652   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    0.5928   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.6791   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -4.8127   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -4.8548    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -2.7965    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.7029    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    4.6323    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.3770   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.2085   -1.5746 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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  6  8  1  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  2  0
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 17 18  2  0
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 21 22  2  0
 22  9  1  0
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 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3290                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       6.899  -4.410   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0       8.179   2.243   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       6.899  -1.453   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.179   0.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.899   0.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.460   0.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.460   2.983   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.899   2.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.179  -2.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.618  -2.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.179  -3.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.618  -3.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.460   4.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.899   4.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.297  -1.402   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.501  -1.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.501  -4.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.297  -4.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.957  -2.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.841  -2.162   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.957  -3.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.841  -3.702   0.000  0.00  0.00           C+0
CONECT    1   11   12                                                       
CONECT    2    4    7    8                                                  
CONECT    3    5    9   10                                                  
CONECT    4    2    5    6                                                  
CONECT    5    3    4                                                       
CONECT    6    4                                                            
CONECT    7    2   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   11   16                                                  
CONECT   10    3   12   15                                                  
CONECT   11    1    9   17                                                  
CONECT   12    1   10   18                                                  
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15   10   19                                                       
CONECT   16    9   20                                                       
CONECT   17   11   22                                                       
CONECT   18   12   21                                                       
CONECT   19   15   21                                                       
CONECT   20   16   22                                                       
CONECT   21   18   19                                                       
CONECT   22   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0014536
HETATM    1  C1  UNL     1      -1.919   2.558   0.561  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.168   1.478  -0.470  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.622   0.255  -0.011  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.326  -0.287   1.113  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.713  -0.761   0.748  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.147  -0.677  -0.959  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.113  -1.181  -1.972  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.159  -0.297  -1.598  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.263  -0.203  -0.673  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.796  -1.448  -0.174  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.348  -2.658  -0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.865  -3.889  -0.288  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.855  -3.937   0.659  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.316  -2.766   1.188  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.782  -1.552   0.765  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.442  -0.076   1.507  1.00  0.00           S  
HETATM   17  C14 UNL     1       2.693   1.294   0.685  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.120   2.535   1.034  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.597   3.667   0.476  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.598   3.488  -0.476  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.168   2.230  -0.827  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.706   1.075  -0.253  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.960   2.443   1.103  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.908   3.576   0.096  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.770   2.588   1.282  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.843   1.832  -1.439  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.300   1.424  -0.556  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.460   0.534   1.867  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.703  -1.080   1.573  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.473  -0.491   1.506  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.015  -0.478  -0.280  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.662  -1.879   0.739  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.901  -1.602  -0.277  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.699  -2.068  -1.605  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.794  -0.389  -2.369  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.560  -1.562  -2.863  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.419  -1.065  -2.403  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.034   0.593  -2.183  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.599  -2.679  -1.448  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.502  -4.813  -0.703  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.298  -4.855   1.016  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.104  -2.797   1.945  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.911   2.703   1.786  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.947   4.632   0.767  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.188   4.377  -0.912  1.00  0.00           H  
HETATM   46  H24 UNL     1       0.411   2.208  -1.575  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4    6
CONECT    4    5   28   29
CONECT    5   30   31   32
CONECT    6    7    8   33
CONECT    7   34   35   36
CONECT    8    9   37   38
CONECT    9   10   22
CONECT   10   11   11   15
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   45
CONECT   21   22   22   46
END

HMDB0014536
     RDKit          3D
Ethopropazine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.9187    2.5585    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.4781   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.2546   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.2872    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.7610    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.6774   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.1813   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.2975   -1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.2035   -0.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.4482   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.6578   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -3.8886   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.9369    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -2.7665    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -1.5519    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.0764    1.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.2939    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.5354    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    3.6666    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    3.4881   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    2.2297   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.0751   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.4428    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.5759    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.5878    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    1.8321   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    1.4238   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.5345    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -1.0798    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4906    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.4779   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625   -1.8791    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.6018   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -2.0680   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.3893   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -1.5615   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.0652   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    0.5928   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -2.6791   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -4.8127   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -4.8548    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -2.7965    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.7029    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    4.6323    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.3770   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    2.2085   -1.5746 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
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 15 10  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-(2-Diethylaminopropyl)phenothiazine	ChEBI
10-[2-(Diethylamino)-1-propyl]phenothiazine	ChEBI
10-[2-(Diethylamino)-2-methylethyl]phenothiazine	ChEBI
10-[2-(Diethylamino)propyl]phenothiazine	ChEBI
2-Diethylamino-1-propyl-N-dibenzoparathiazine	ChEBI
Ethopropazine	ChEBI
N,N-Diethyl-1-(10H-phenothiazin-10-yl)-2-propanamine	ChEBI
N,N-Diethyl-alpha-methyl-10H-phenothiazine-10-ethanamine	ChEBI
Profenamina	ChEBI
Profenaminum	ChEBI
N,N-Diethyl-a-methyl-10H-phenothiazine-10-ethanamine	Generator
N,N-Diethyl-α-methyl-10H-phenothiazine-10-ethanamine	Generator
Aethopropropazin	HMDB
Athapropazine	HMDB
Athopropazin	HMDB
Ethapropazine	HMDB
Ethopromazine	HMDB
Etopropezina	HMDB
Fempropazine	HMDB
Fenpropazina	HMDB
Isopthazine	HMDB
Isotazin	HMDB
Isothazine	HMDB
Isothiazine	HMDB
Phenopropazine	HMDB
Phenoprozine	HMDB
Prodierazine	HMDB
Profenamine	HMDB
Profenamine monohydrochloride	HMDB
Prophenamine	HMDB
Prophenaminum	HMDB
Lysivane	MeSH, HMDB
Profenamine hydrochloride	MeSH, HMDB
Parsitan	MeSH, HMDB
Parsidol	MeSH, HMDB
Ethopropazine hydrochloride	MeSH, HMDB

Chemical Formula

C₁₉H₂₄N₂S

Average Molecular Weight

312.472

Monoisotopic Molecular Weight

312.166019468

IUPAC Name

diethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

Traditional Name

ethopropazine

CAS Registry Number

1094-08-2

SMILES

CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3

InChI Key

CDOZDBSBBXSXLB-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
Tertiary amine
Tertiary aliphatic amine
Thioether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:313639 )
tertiary amino compound (CHEBI:313639 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014536)
Membrane (HMDB: HMDB0014536)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	64.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0052 g/L	Not Available
LogP	5.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	168.494	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000971

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	5.75	ALOGPS
logP	5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98 m³·mol⁻¹	ChemAxon
Polarizability	36.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	172.843	31661259
DarkChem	[M-H]-	174.648	31661259
DeepCCS	[M-2H]-	197.894	30932474
DeepCCS	[M+Na]+	173.459	30932474
AllCCS	[M+H]+	174.4	32859911
AllCCS	[M+H-H2O]+	171.3	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.1	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethopropazine	CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12	3485.0	Standard polar	33892256
Ethopropazine	CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12	2397.7	Standard non polar	33892256
Ethopropazine	CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12	2368.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethopropazine EI-B (Non-derivatized)	splash10-0udi-1900000000-add857d98ef29f21b7b8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethopropazine EI-B (Non-derivatized)	splash10-0udi-1900000000-31728da531ce58ffd47f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethopropazine CI-B (Non-derivatized)	splash10-0w29-2971000000-c72e808a24ef57c33eef	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethopropazine EI-B (Non-derivatized)	splash10-0udi-1900000000-add857d98ef29f21b7b8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethopropazine EI-B (Non-derivatized)	splash10-0udi-1900000000-31728da531ce58ffd47f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethopropazine CI-B (Non-derivatized)	splash10-0w29-2971000000-c72e808a24ef57c33eef	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethopropazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvk-7490000000-bef89aa8a01a6818d5f1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethopropazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethopropazine 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 - Ethopropazine 10V, Positive-QTOF	splash10-03di-0319000000-f9eb1eae4d3106ba96c7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 20V, Positive-QTOF	splash10-01ox-4691000000-b059098487f2f1ec08b6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 40V, Positive-QTOF	splash10-00g0-9320000000-f93dea7e53c94e491478	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 10V, Negative-QTOF	splash10-03di-0019000000-7846101ba71705bb04ba	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 20V, Negative-QTOF	splash10-0w2a-1894000000-569e9e8bdedcdfec95b1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 40V, Negative-QTOF	splash10-0002-3910000000-fc9170b8a01d37752f47	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 10V, Negative-QTOF	splash10-03di-0009000000-b6c288bc9cf2d6b362aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 20V, Negative-QTOF	splash10-03dl-0397000000-5a47475c5ac3ec27012e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 40V, Negative-QTOF	splash10-03dj-0791000000-dfe945bb0f6130536252	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 10V, Positive-QTOF	splash10-03di-0519000000-1c833ce963042958cab8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 20V, Positive-QTOF	splash10-03di-9734000000-4b1eac12a1b36ee58248	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethopropazine 40V, Positive-QTOF	splash10-0002-3920000000-35b6cacc575ddd14297b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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 DB00392	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00392	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00392

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethopropazine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

313639

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. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Reiner E, Bosak A, Simeon-Rudolf V: Activity of cholinesterases in human whole blood measured with acetylthiocholine as substrate and ethopropazine as selective inhibitor of plasma butyrylcholinesterase. Arh Hig Rada Toksikol. 2004 Apr;55(1):1-4. [PubMed:15137175 ]
Sinko G, Kovarik Z, Reiner E, Simeon-Rudolf V, Stojan J: Mechanism of stereoselective interaction between butyrylcholinesterase and ethopropazine enantiomers. Biochimie. 2011 Oct;93(10):1797-807. doi: 10.1016/j.biochi.2011.06.023. Epub 2011 Jun 29. [PubMed:21740955 ]

Enzyme Details

2. Glutamate [NMDA] receptor subunit 3A

General function:: Involved in ionotropic glutamate receptor activity
Specific function:: NMDA receptor subtype of glutamate-gated ion channels with reduced single-channel conductance, low calcium permeability and low voltage-dependent sensitivity to magnesium. Mediated by glycine. May play a role in the development of dendritic spines. May play a role in PPP2CB-NMDAR mediated signaling mechanism
Gene Name:: GRIN3A
Uniprot ID:: Q8TCU5
Molecular weight:: 125464.1

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 ]
Jevtovic-Todorovic V, Meyenburg AP, Olney JW, Wozniak DF: Anti-parkinsonian agents procyclidine and ethopropazine alleviate thermal hyperalgesia in neuropathic rats. Neuropharmacology. 2003 May;44(6):739-48. [PubMed:12681372 ]
Reynolds IJ, Miller RJ: [3H]MK801 binding to the N-methyl-D-aspartate receptor reveals drug interactions with the zinc and magnesium binding sites. J Pharmacol Exp Ther. 1988 Dec;247(3):1025-31. [PubMed:2849655 ]

Enzyme Details

3. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

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 ]
Burke RE: The relative selectivity of anticholinergic drugs for the M1 and M2 muscarinic receptor subtypes. Mov Disord. 1986;1(2):135-44. [PubMed:2904117 ]
Katayama S, Ishizaki F, Yamamura Y, Khoriyama T, Kito S: Effects of anticholinergic antiparkinsonian drugs on binding of muscarinic receptor subtypes in rat brain. Res Commun Chem Pathol Pharmacol. 1990 Sep;69(3):261-70. [PubMed:2236897 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

4. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Burke RE: The relative selectivity of anticholinergic drugs for the M1 and M2 muscarinic receptor subtypes. Mov Disord. 1986;1(2):135-44. [PubMed:2904117 ]
Katayama S, Ishizaki F, Yamamura Y, Khoriyama T, Kito S: Effects of anticholinergic antiparkinsonian drugs on binding of muscarinic receptor subtypes in rat brain. Res Commun Chem Pathol Pharmacol. 1990 Sep;69(3):261-70. [PubMed:2236897 ]

Showing metabocard for Ethopropazine (HMDB0014536)

MOL for HMDB0014536 (Ethopropazine)

3D MOL for HMDB0014536 (Ethopropazine)

3D SDF for HMDB0014536 (Ethopropazine)

3D-SDF for HMDB0014536 (Ethopropazine)

PDB for HMDB0014536 (Ethopropazine)

3D PDB for HMDB0014536 (Ethopropazine)

SMILES for HMDB0014536 (Ethopropazine)

INCHI for HMDB0014536 (Ethopropazine)

Structure for HMDB0014536 (Ethopropazine)

3D Structure for HMDB0014536 (Ethopropazine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References