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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:51 UTC

Update Date

2021-09-26 23:03:30 UTC

HMDB ID

HMDB0251486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Disulfoton

Description

Disulfoton, also known as ethylthiometon, belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Disulfoton is possibly neutral. Disulfoton is a potentially toxic compound. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. In females menstrual cycle disturbances, longer pregnancies, spontaneous abortions, stillbirths, and some developmental effects in offspring have been linked to organophosphate pesticide exposure. PON1 can inactivate some organophosphates through hydrolysis. This compound has been identified in human blood as reported by (PMID: 31557052 ). Disulfoton is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Disulfoton is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251486
     RDKit          3D
Disulfoton
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6301   -2.2303   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.6573    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.6635   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    0.5462    0.3134 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2599    1.6161   -0.6927 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    1.3835    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    2.5319    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    2.8634    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.3693    1.6616 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.6318    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.9018   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.0806    0.7942 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.4018    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.6088    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -1.7416   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -2.1147   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -3.3136   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.1899    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.4617    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    2.4046   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    3.3781    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    3.9168   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    2.2466   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    2.8087    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -2.2489    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.3009    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.2214   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -1.6541   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -0.5039   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.3511    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    0.2046    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.5928    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.7749    1.7063 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

HMDB0251486
     RDKit          3D
Disulfoton
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6301   -2.2303   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.6573    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.6635   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    0.5462    0.3134 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2599    1.6161   -0.6927 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    1.3835    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    2.5319    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    2.8634    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.3693    1.6616 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.6318    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.9018   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.0806    0.7942 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.4018    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.6088    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -1.7416   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -2.1147   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -3.3136   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.1899    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.4617    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    2.4046   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    3.3781    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    3.9168   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    2.2466   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    2.8087    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -2.2489    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.3009    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.2214   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -1.6541   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -0.5039   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.3511    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    0.2046    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.5928    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.7749    1.7063 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.856  -1.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.370  -1.284   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.368  -0.110   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       5.883  -0.388   0.000  0.00  0.00           P+0
HETATM    5  S   UNK     0       5.606  -1.902   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       6.160   1.127   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.987   2.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.264   3.640   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       7.398  -0.665   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       8.395   0.508   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.910   0.231   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      10.907   1.405   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      12.422   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.420   2.301   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0251486
HETATM    1  C1  UNL     1      -3.630  -2.230  -0.539  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.399  -1.657   0.113  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.805  -0.663  -0.670  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.145   0.546   0.313  1.00  0.00           P  
HETATM    5  S1  UNL     1      -0.260   1.616  -0.693  1.00  0.00           S  
HETATM    6  O2  UNL     1      -2.380   1.383   1.086  1.00  0.00           O  
HETATM    7  C3  UNL     1      -2.645   2.532   0.358  1.00  0.00           C  
HETATM    8  C4  UNL     1      -4.109   2.863   0.283  1.00  0.00           C  
HETATM    9  S2  UNL     1       0.183  -0.369   1.662  1.00  0.00           S  
HETATM   10  C5  UNL     1       1.128  -1.632   0.757  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.066  -0.902  -0.181  1.00  0.00           C  
HETATM   12  S3  UNL     1       3.255   0.081   0.794  1.00  0.00           S  
HETATM   13  C7  UNL     1       4.906  -0.402   0.266  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.962   0.609   0.615  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.541  -1.742  -0.119  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.623  -2.115  -1.635  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.729  -3.314  -0.315  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.704  -1.190   1.081  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.690  -2.462   0.358  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.279   2.405  -0.692  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.078   3.378   0.782  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.182   3.917  -0.088  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.603   2.247  -0.508  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.629   2.809   1.252  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.447  -2.249   0.139  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.694  -2.301   1.420  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.503  -0.221  -0.837  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.571  -1.654  -0.810  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.881  -0.504  -0.844  1.00  0.00           H  
HETATM   30  H16 UNL     1       5.164  -1.351   0.767  1.00  0.00           H  
HETATM   31  H17 UNL     1       6.928   0.205   0.242  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.779   1.593   0.122  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.965   0.775   1.706  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   20   21
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13
CONECT   13   14   29   30
CONECT   14   31   32   33
END

HMDB0251486
     RDKit          3D
Disulfoton
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6301   -2.2303   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.6573    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.6635   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    0.5462    0.3134 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2599    1.6161   -0.6927 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    1.3835    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    2.5319    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    2.8634    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.3693    1.6616 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.6318    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.9018   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.0806    0.7942 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.4018    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.6088    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -1.7416   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -2.1147   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -3.3136   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.1899    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.4617    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    2.4046   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    3.3781    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    3.9168   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    2.2466   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    2.8087    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -2.2489    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.3009    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.2214   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -1.6541   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -0.5039   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -1.3511    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    0.2046    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.5928    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.7749    1.7063 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethylthiometon	ChEBI
O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate	ChEBI
O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate	ChEBI
Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester	ChEBI
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate	ChEBI
O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphoric acid	Generator
O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphoric acid	Generator
Phosphorodithioate, O,O-diethyl S-(2-(ethylthio)ethyl) ester	Generator
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphoric acid	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl dithiophosphate	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl dithiophosphoric acid	Generator
Disulphoton	Generator
Di syston	MeSH
Disyston	MeSH
Demeton	MeSH
Di-syston	MeSH
Thiodemeton	MeSH

Chemical Formula

C₈H₁₉O₂PS₃

Average Molecular Weight

274.404

Monoisotopic Molecular Weight

274.028478434

IUPAC Name

O,O-diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonothioate

Traditional Name

O,O-diethyl [2-(ethylsulfanyl)ethyl]sulfanylphosphonothioate

CAS Registry Number

Not Available

SMILES

CCOP(=S)(OCC)SCCSCC

InChI Identifier

InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

InChI Key

DOFZAZXDOSGAJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate o-ester
Dithiophosphate s-ester
Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38661 )
organothiophosphate insecticide (CHEBI:38661 )
Organophosphorus insecticides (C18400 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251486)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

agrochemical (HMDB: HMDB0251486)
acaricide (HMDB: HMDB0251486)

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0251486)

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	4.11	ALOGPS
logP	3.03	ChemAxon
logS	-4.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	74.12 m³·mol⁻¹	ChemAxon
Polarizability	29.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	154.225	30932474
DeepCCS	[M-H]-	151.386	30932474
DeepCCS	[M-2H]-	187.27	30932474
DeepCCS	[M+Na]+	162.807	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	148.8	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	151.1	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Disulfoton	CCOP(=S)(OCC)SCCSCC	2489.2	Standard polar	33892256
Disulfoton	CCOP(=S)(OCC)SCCSCC	1819.1	Standard non polar	33892256
Disulfoton	CCOP(=S)(OCC)SCCSCC	1770.0	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 - Disulfoton GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9560000000-9bf6e1eb5b32189fa05e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Disulfoton GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002r-9200000000-18197bdfeb7682331a47	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 10V, Positive-QTOF	splash10-0079-9720000000-8bca5c80358331bf4e35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 20V, Positive-QTOF	splash10-01p9-9110000000-7495c438425dc6f45bd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 40V, Positive-QTOF	splash10-03di-9000000000-63ab2f848de48c719200	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 10V, Negative-QTOF	splash10-03di-8790000000-84a300807312877e3e26	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 20V, Negative-QTOF	splash10-03di-9550000000-f4d95badb9b9d9a3c055	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 40V, Negative-QTOF	splash10-0gwb-5930000000-a170a87f479eadd5c40e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 10V, Positive-QTOF	splash10-03dr-9310000000-0356a92bb41107ea8420	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 20V, Positive-QTOF	splash10-03di-9400000000-123e612083412f9afbef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 40V, Positive-QTOF	splash10-03di-9000000000-c329bb1b708cbec1f626	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 10V, Negative-QTOF	splash10-00di-0090000000-a7eefd959b907e8b58a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 20V, Negative-QTOF	splash10-0h3r-1930000000-35347e0e3252d7f19126	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disulfoton 40V, Negative-QTOF	splash10-05fr-0900000000-e750208bc3eb6dc08abc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18400

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Disulfoton

METLIN ID

Not Available

PubChem Compound

3118

PDB ID

Not Available

ChEBI ID

38661

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Disulfoton (HMDB0251486)

MOL for HMDB0251486 (Disulfoton)

3D MOL for HMDB0251486 (Disulfoton)

3D SDF for HMDB0251486 (Disulfoton)

3D-SDF for HMDB0251486 (Disulfoton)

PDB for HMDB0251486 (Disulfoton)

3D PDB for HMDB0251486 (Disulfoton)

SMILES for HMDB0251486 (Disulfoton)

INCHI for HMDB0251486 (Disulfoton)

Structure for HMDB0251486 (Disulfoton)

3D Structure for HMDB0251486 (Disulfoton)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra