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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:23:14 UTC

HMDB ID

HMDB0001355

Secondary Accession Numbers

HMDB01355

Metabolite Identification

Common Name

Parathion

Description

Parathion, also known as diethyl parathion or thiophos, belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. Parathion is an extremely weak basic (essentially neutral) compound (based on its pKa). Parathion exists in all living organisms, ranging from bacteria to humans. Outside of the human body, Parathion has been detected, but not quantified in, asparagus. This could make parathion a potential biomarker for the consumption of these foods. "E" stands for Entwicklungsnummer (German for "development number"). It was originally developed by IG Farben in the 1940s. Parathion is a potentially toxic compound. It is commonly distributed as a brown liquid that smells of rotting eggs or garlic.

Structure

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

HMDB0001355
     RDKit          3D
Parathion
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.7768    3.3478   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.1067   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0364   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -0.4213   -0.9818 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6422   -0.3241   -2.2824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.6857    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -1.0806    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -2.1396    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.8738   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.7242   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.1741    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.0525    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -0.4917   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.3545    0.4999 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2569    0.1422    1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677   -0.7862   -0.2175 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6039   -1.0477   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -1.1588   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.1277   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    3.7566   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    3.1859    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    2.0176   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    2.2477   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -0.4677    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.4082    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -3.1738    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -2.1064    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -2.0516    3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.1594    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.3890    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -1.3934   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -1.6009   -2.7885 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  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
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 17 31  1  0
 18 32  1  0
M  CHG  2  14   1  16  -1
M  END

  Mrv1652305271900252D          

 18 18  0  0  0  0            999 V2000
   -0.2061   -1.1612    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -1.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.7452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.5560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.9718    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
HMDB0001355

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
LCCNCVORNKJIRZ-UHFFFAOYSA-N

> <FORMULA>
C10H14NO5PS

> <MOLECULAR_WEIGHT>
291.261

> <EXACT_MASS>
291.033029765

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.772642775709812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-4-nitrophenyl phosphorothioate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.3152064769999994

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.689979041207774

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
71.685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bladen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001355
     RDKit          3D
Parathion
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.7768    3.3478   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.1067   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0364   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -0.4213   -0.9818 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6422   -0.3241   -2.2824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.6857    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -1.0806    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -2.1396    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.8738   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.7242   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.1741    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.0525    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -0.4917   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.3545    0.4999 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2569    0.1422    1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677   -0.7862   -0.2175 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6039   -1.0477   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -1.1588   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.1277   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    3.7566   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    3.1859    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    2.0176   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    2.2477   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -0.4677    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.4082    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -3.1738    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -2.1064    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -2.0516    3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.1594    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.3890    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -1.3934   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -1.6009   -2.7885 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  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
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 17 31  1  0
 18 32  1  0
M  CHG  2  14   1  16  -1
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  P   UNK     0      -0.385  -2.168   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0       0.949  -1.398   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.725  -1.398   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.385  -3.707   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0      -1.469  -3.258   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       0.949   0.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.053  -2.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.956  -4.483   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.391   0.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.283   0.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.386  -1.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.956  -6.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.391   2.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.283   2.463   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.949   3.232   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.949   4.771   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0      -0.385   5.547   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.289   5.547   0.000  0.00  0.00           O-1
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    1                                                            
CONECT    6    2    9   10                                                  
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9   15                                                       
CONECT   14   10   15                                                       
CONECT   15   13   16   14                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0001355
HETATM    1  C1  UNL     1      -1.777   3.348  -0.059  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.879   2.107  -0.923  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.432   1.036  -0.165  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.481  -0.421  -0.982  1.00  0.00           P  
HETATM    5  S1  UNL     1      -2.642  -0.324  -2.282  1.00  0.00           S  
HETATM    6  O2  UNL     1      -2.038  -1.686   0.029  1.00  0.00           O  
HETATM    7  C3  UNL     1      -2.649  -1.081   1.129  1.00  0.00           C  
HETATM    8  C4  UNL     1      -3.167  -2.140   2.069  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.003  -0.874  -1.663  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.226  -0.724  -1.088  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.427  -0.174   0.147  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.695  -0.053   0.669  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.797  -0.492  -0.060  1.00  0.00           C  
HETATM   14  N1  UNL     1       5.087  -0.354   0.500  1.00  0.00           N1+
HETATM   15  O4  UNL     1       5.257   0.142   1.613  1.00  0.00           O  
HETATM   16  O5  UNL     1       6.168  -0.786  -0.217  1.00  0.00           O1-
HETATM   17  C9  UNL     1       3.604  -1.048  -1.307  1.00  0.00           C  
HETATM   18  C10 UNL     1       2.334  -1.159  -1.806  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.432   4.128  -0.521  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.760   3.757  -0.037  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.152   3.186   0.966  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.931   2.018  -1.232  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.191   2.248  -1.775  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.842  -0.468   1.619  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.472  -0.408   0.777  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.912  -3.174   1.698  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.265  -2.106   2.174  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.646  -2.052   3.051  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.561   0.159   0.695  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.838   0.389   1.657  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.453  -1.393  -1.885  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.225  -1.601  -2.788  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   24   25
CONECT    8   26   27   28
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   17
CONECT   14   15   15   16
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0001355
     RDKit          3D
Parathion
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.7768    3.3478   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.1067   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0364   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -0.4213   -0.9818 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6422   -0.3241   -2.2824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.6857    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -1.0806    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673   -2.1396    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.8738   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -0.7242   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.1741    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.0525    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -0.4917   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.3545    0.4999 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2569    0.1422    1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677   -0.7862   -0.2175 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6039   -1.0477   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -1.1588   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.1277   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    3.7566   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    3.1859    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    2.0176   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    2.2477   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -0.4677    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -0.4082    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -3.1738    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -2.1064    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -2.0516    3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.1594    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.3890    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -1.3934   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -1.6009   -2.7885 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  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
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 17 31  1  0
 18 32  1  0
M  CHG  2  14   1  16  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diethyl p-nitrophenyl thiophosphate	ChEBI
Diethyl parathion	ChEBI
DNTP	ChEBI
Ethyl parathion	ChEBI
O,O-Diethyl O-(4-nitrophenyl) thiophosphate	ChEBI
O,O-Diethyl O-(p-nitrophenyl) thiophosphate	ChEBI
O,O-Diethyl O-p-nitrophenyl phosphorothioate	ChEBI
Phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester	ChEBI
Thiophos	ChEBI
Diethyl p-nitrophenyl thiophosphoric acid	Generator
O,O-Diethyl O-(4-nitrophenyl) thiophosphoric acid	Generator
O,O-Diethyl O-(p-nitrophenyl) thiophosphoric acid	Generator
O,O-Diethyl O-p-nitrophenyl phosphorothioic acid	Generator
Phosphorothioate, O,O-diethyl O-(4-nitrophenyl) ester	Generator
Alkron	HMDB
Alleron	HMDB
American cyanamid 3422	HMDB
Aphamite	HMDB
Aqua 9-parathion	HMDB
Aralo	HMDB
Bladan	HMDB
Bladen	HMDB
Corothion	HMDB
Corthione	HMDB
Danthion	HMDB
Deoxynucleoside 5'-triphosphate	HMDB
Diethyl 4-nitrophenyl phosphorothionate	HMDB
Diethyl O-p-nitrophenyl phosphorothioate	HMDB
Diethyl O-p-nitrophenyl phosphorothioic acid	HMDB
Diethyl p-nitrophenyl thionophosphate	HMDB
Diethyl para-nitrophenol thiophosphate	HMDB
Diethyl-p-nitrophenyl monothiophosphate	HMDB
Diethylparathion	HMDB
Drexel parathion 8E	HMDB
Durathion	HMDB
Ecatox	HMDB
Ethlon	HMDB
Ethyl parathion (O,O-diethyl-O-p-nitrophenylthiophosphate)	HMDB
Etilon	HMDB
Foliclal	HMDB
Folidol	HMDB
Folidol e e 605	HMDB
Folidol e605	HMDB
Folidol oil	HMDB
Fosfermo	HMDB
Fosferno	HMDB
Fosferno 50	HMDB
Fosfex	HMDB
Fosfive	HMDB
Fosova	HMDB
Fostern	HMDB
Fostox	HMDB
Gearphos	HMDB
Genithion	HMDB
Kolphos	HMDB
Kypthion	HMDB
Lethalaire g-54	HMDB
Lirothion	HMDB
Murfos	HMDB
Niran	HMDB
Nitrostygmine	HMDB
Niuif-100	HMDB
Nourithion	HMDB
O,O-Diethyl-O-(p-nitrophenyl)thionophosphate	HMDB
Oleofos 20	HMDB
Oleoparaphene	HMDB
Oleoparathion	HMDB
OMS 19	HMDB
Orthophos	HMDB
p-Nitrophenol O-ester with O,O-diethylphosphorothioate	HMDB
p-Nitrophenol O-ester with O,O-diethylphosphorothioic acid	HMDB
PAC	HMDB
Pacol	HMDB
Panthion	HMDB
Paradust	HMDB
Paramar	HMDB
Paramar 50	HMDB
Paraphos	HMDB
Parathene	HMDB
Parathion-e	HMDB
Parawet	HMDB
Parthion	HMDB
Penncap e	HMDB
Pestox plus	HMDB
Pethion	HMDB
Phoskil	HMDB
Phosphemol	HMDB
Phosphenol	HMDB
Phosphorothioate	HMDB
Phosphorothioic acid	HMDB
Phosphorothioic acid O,O-diethyl-O-(4-nitrophenyl) ester	HMDB
Phosphostigmine	HMDB
Rhodiasol	HMDB
Rhodiatox	HMDB
Rhodiatrox	HMDB
Selephos	HMDB
Sixty-three special e.c	HMDB
Soprathion	HMDB
Stabilized ethyl parathion	HMDB
Stathion	HMDB
Strathion	HMDB
Sulfos	HMDB
Super rodiatox	HMDB
T-47	HMDB
Thiomex	HMDB
Thionspray no.84	HMDB
Thiophos 3422	HMDB
Tiofos	HMDB
Vapophos	HMDB
Viran	HMDB
Vitrex	HMDB
Thiofos	HMDB
Parathion, ethyl	HMDB

Chemical Formula

C₁₀H₁₄NO₅PS

Average Molecular Weight

291.261

Monoisotopic Molecular Weight

291.033029765

IUPAC Name

O,O-diethyl O-4-nitrophenyl phosphorothioate

Traditional Name

bladen

CAS Registry Number

56-38-2

SMILES

CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

InChI Key

LCCNCVORNKJIRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Phenyl thiophosphates

Alternative Parents

Substituents

Phenyl thiophosphate
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Thiophosphate triester
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:27928 )
organic thiophosphate (CHEBI:27928 )
organothiophosphate insecticide (CHEBI:27928 )
Organophosphorus insecticides (C06604 )
an aryl dialkyl phosphate (PARATHION )

Ontology

Physiological effect

Health effect

Circulatory system disorder

Vascular disorder

Hypertension (HMDB: HMDB0001355)
Hypotension (HMDB: HMDB0001355)

Blood and lymphatic system disorder

Hypoglycemia (HMDB: HMDB0001355)

Observation

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Mood disorder

Major depressive disorder (HMDB: HMDB0001355)

Neurotic, stress-related, or somatoform disorder

Anxiety (HMDB: HMDB0001355)

Coma (HMDB: HMDB0001355)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0001355)
Cell membrane (HMDB: HMDB0001355)

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal Fluid (CSF) (PMID: 15990372)
Cerebrospinal fluid (HMDB: HMDB0001355)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0001355)
Inhalation (HMDB: HMDB0001355)

Enteral

Ingestion (HMDB: HMDB0001355)

Source

Endogenous

Endogenous (HMDB: HMDB0001355)

Exogenous

Synthetic

Synthetic (HMDB: HMDB0001355)

Food

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Process

Not Available

Role

Environmental role

Air pollutant (HMDB: HMDB0001355)

Industrial application

Agrochemical (HMDB: HMDB0001355)

EC 3.1.1.8 (cholinesterase) inhibitor (HMDB: HMDB0001355)
EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0001355)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	6.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.011 mg/mL	Not Available
LogP	3.83	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	71.68 m³·mol⁻¹	ChemAxon
Polarizability	26.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.663	31661259
DarkChem	[M-H]-	163.009	31661259
AllCCS	[M+H]+	159.676	32859911
AllCCS	[M-H]-	157.199	32859911
DeepCCS	[M+H]+	152.767	30932474
DeepCCS	[M-H]-	149.507	30932474
DeepCCS	[M-2H]-	184.691	30932474
DeepCCS	[M+Na]+	160.96	30932474
AllCCS	[M+H]+	159.7	32859911
AllCCS	[M+H-H2O]+	156.5	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.4	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.2	32859911
AllCCS	[M+HCOO]-	157.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Parathion	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O	3037.3	Standard polar	33892256
Parathion	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O	1967.7	Standard non polar	33892256
Parathion	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O	1957.9	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 - Parathion GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-1390000000-256208006a2b1561db1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Parathion GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a74-8940000000-4bf55c77de23f747eb80	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion LC-ESI-QFT , positive-QTOF	splash10-01p9-0090000000-fe8742077ddcdaa84280	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion LC-ESI-QFT , positive-QTOF	splash10-000i-0190000000-af44a385ea22b6326819	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion LC-ESI-QFT , positive-QTOF	splash10-000l-1940000000-218556da13b43e16e2bf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion LC-ESI-QFT , positive-QTOF	splash10-01vo-2910000000-4a40f241595d8b5628d0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion LC-ESI-QFT , positive-QTOF	splash10-01vo-4900000000-c58ec980fa6b4210133c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion LC-ESI-QFT , positive-QTOF	splash10-01ox-6900000000-80ce5f0f59ebc4a62681	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion 90V, Positive-QTOF	splash10-01ox-6900000000-0ae225ae5aa0b11161e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion 15V, Positive-QTOF	splash10-01p9-0090000000-699baba652581ceae2be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion 45V, Positive-QTOF	splash10-000l-1940000000-15d927af1afee2c09028	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion 30V, Positive-QTOF	splash10-000i-0190000000-13506519f0e449b52678	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion 60V, Positive-QTOF	splash10-01vo-2910000000-e81debcb63112f1a8187	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Parathion 75V, Positive-QTOF	splash10-01vo-4900000000-697208a779d2fefe32fd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 10V, Positive-QTOF	splash10-0006-1090000000-e7daa1435a3c8202b8dc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 20V, Positive-QTOF	splash10-00lr-1090000000-0ee220c0c9ec67d726bb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 40V, Positive-QTOF	splash10-004j-9720000000-be163305078ac89a7681	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 10V, Negative-QTOF	splash10-0006-0390000000-3cdf27289e65564f2028	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 20V, Negative-QTOF	splash10-0006-0490000000-9b32c86de4c27c33c405	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 40V, Negative-QTOF	splash10-000f-1940000000-6f5772e73d0e7958d6cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 10V, Positive-QTOF	splash10-0006-0090000000-9585d70a69dd82c677f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 20V, Positive-QTOF	splash10-01pc-0090000000-7f509a774ae9d3a5ac84	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 40V, Positive-QTOF	splash10-0udi-9340000000-b44b4f76ff61f463d2db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 10V, Negative-QTOF	splash10-0006-0090000000-f2d3ba63a2de010595cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 20V, Negative-QTOF	splash10-03di-0290000000-b84c6ef99ca616492499	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Parathion 40V, Negative-QTOF	splash10-006t-7910000000-fc58d956a883b5d8b5ca	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Cerebrospinal Fluid (CSF)

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0687-68.721 uM	Adult (>18 years old)	Not Specified	Normal	15990372	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022574

KNApSAcK ID

Not Available

Chemspider ID

13844817

KEGG Compound ID

C06604

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Parathion

METLIN ID

Not Available

PubChem Compound

991

PDB ID

Not Available

ChEBI ID

27928

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)

Download (PDF)

General References

Bohn G, Rucker G, Luckas KH: [Mass spectrometric and gaschromatographic detection of parathione in autopsy material after murder by poisoning]. Z Rechtsmed. 1971;68(1):45-52. [PubMed:5547745 ]
SALAMA S, EL-SHIHY A, IBRAHIM HH, KODSY A: THE ACTION OF PARATHIONE ON THE C.N.S. J Egypt Med Assoc. 1963;46:500-8. [PubMed:14066548 ]
Youssef SH, el-Sayed MG, Atef M: Influence of gentamicin and rifamycin on toxicity and biotransformation of methyl parathione in rats. Dtsch Tierarztl Wochenschr. 1987 Apr 8;94(4):203-5. [PubMed:3297603 ]
Innocenti A, Supuran CT: Paraoxon, 4-nitrophenyl phosphate and acetate are substrates of alpha- but not of beta-, gamma- and zeta-carbonic anhydrases. Bioorg Med Chem Lett. 2010 Nov 1;20(21):6208-12. doi: 10.1016/j.bmcl.2010.08.110. Epub 2010 Aug 26. [PubMed:20833546 ]
Kawahara K, Tanaka A, Yoon J, Yokota A: Reclassification of a parathione-degrading Flavobacterium sp. ATCC 27551 as Sphingobium fuliginis. J Gen Appl Microbiol. 2010 Jun;56(3):249-55. [PubMed:20647682 ]
Lotz W, Fasske E: [Pneumonitis with fatal pulmonary fibrosis (Hamman-Rich syndrome) due to parathion-(E-605-) poisoning]. Rofo. 1986 May;144(5):536-41. [PubMed:3012677 ]
SALAMA S, EL-SHISHY A, IBRAHIM HH: THE ACTION OF PARATHIONE ON THE CIRCULATORY & RESPIRATORY SYSTEMS. J Egypt Med Assoc. 1963;46:240-62. [PubMed:14065272 ]
Mueller RF, Hornung S, Furlong CE, Anderson J, Giblett ER, Motulsky AG: Plasma paraoxonase polymorphism: a new enzyme assay, population, family, biochemical, and linkage studies. Am J Hum Genet. 1983 May;35(3):393-408. [PubMed:6305189 ]

Only showing the first 10 proteins. There are 27 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Serum paraoxonase/lactonase 3

General function:: Involved in arylesterase activity
Specific function:: Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:: PON3
Uniprot ID:: Q15166
Molecular weight:: 39607.185

Reactions

Parathion + Water → Diethylthiophosphate + 4-Nitrophenol	details

Enzyme Details

2. Serum paraoxonase/arylesterase 1

General function:: Involved in arylesterase activity
Specific function:: Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:: PON1
Uniprot ID:: P27169
Molecular weight:: 39730.99

Reactions

Parathion + Water → Diethylthiophosphate + 4-Nitrophenol	details

Enzyme Details

3. Serum paraoxonase/arylesterase 2

General function:: Involved in arylesterase activity
Specific function:: Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:: PON2
Uniprot ID:: Q15165
Molecular weight:: 39380.535

Reactions

Parathion + Water → Diethylthiophosphate + 4-Nitrophenol	details

Enzyme Details

4. Cytochrome P450 3A4

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

Enzyme Details

5. Cytochrome P450 2C9

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

Enzyme Details

6. Cytochrome P450 2C19

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

Enzyme Details

7. Cytochrome P450 2E1

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

Enzyme Details

8. Cytochrome P450 3A43

General function:: Involved in monooxygenase activity
Specific function:: Exhibits low testosterone 6-beta-hydroxylase activity.
Gene Name:: CYP3A43
Uniprot ID:: Q9HB55
Molecular weight:: 57756.285

Enzyme Details

9. Cytochrome P450 1B1

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:: CYP1B1
Uniprot ID:: Q16678
Molecular weight:: 60845.33

Enzyme Details

10. Cytochrome P450 2C18

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP2C18
Uniprot ID:: P33260
Molecular weight:: 55710.075

Only showing the first 10 proteins. There are 27 proteins in total.

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Showing metabocard for Parathion (HMDB0001355)

MOL for HMDB0001355 (Parathion)

3D MOL for HMDB0001355 (Parathion)

3D SDF for HMDB0001355 (Parathion)

3D-SDF for HMDB0001355 (Parathion)

PDB for HMDB0001355 (Parathion)

3D PDB for HMDB0001355 (Parathion)

SMILES for HMDB0001355 (Parathion)

INCHI for HMDB0001355 (Parathion)

Structure for HMDB0001355 (Parathion)

3D Structure for HMDB0001355 (Parathion)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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