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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:16:30 UTC

Update Date

2021-09-26 23:15:38 UTC

HMDB ID

HMDB0258619

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulprofos

Description

sulprofos, also known as mercaprofos or merpafos, belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. Based on a literature review very few articles have been published on sulprofos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulprofos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulprofos 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

HMDB0258619
     RDKit          3D
Sulprofos
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.6068   -0.1986   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.8220    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.7640    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -1.1595    0.5722 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.6338   -1.4110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4652   -1.3433   -2.4568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    1.0656   -1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    1.6861   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    3.1842   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.0864   -2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.0139   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.1189   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.1614   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.9032    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.7971    0.9975 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    0.8150    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.0504    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -2.0862   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    0.4862   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.4447   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -0.9823   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -0.0625    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -1.4307    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.2530    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -2.6558    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4022    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.4258   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    3.4354   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    3.6981    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    3.5684   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.0160   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    1.0609   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    1.5672    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    0.8199    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    1.1426   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -2.8823    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -2.9733   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
M  END


  Mrv1572004191601262D          

 18 18  0  0  0  0            999 V2000
   -2.4750   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258619

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3

> <INCHI_KEY>
JXHJNEJVUNHLKO-UHFFFAOYSA-N

> <FORMULA>
C12H19O2PS3

> <MOLECULAR_WEIGHT>
322.44

> <EXACT_MASS>
322.028480372

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.796924275449435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-ethyl O-4-(methylsulfanyl)phenyl (propylsulfanyl)phosphonothioate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.020905903666666

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
89.14630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulprofos

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258619
     RDKit          3D
Sulprofos
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.6068   -0.1986   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.8220    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.7640    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -1.1595    0.5722 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.6338   -1.4110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4652   -1.3433   -2.4568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    1.0656   -1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    1.6861   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    3.1842   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.0864   -2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.0139   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.1189   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.1614   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.9032    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.7971    0.9975 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    0.8150    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.0504    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -2.0862   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    0.4862   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.4447   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -0.9823   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -0.0625    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -1.4307    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.2530    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -2.6558    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4022    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.4258   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    3.4354   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    3.6981    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    3.5684   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.0160   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    1.0609   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    1.5672    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    0.8199    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    1.1426   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -2.8823    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -2.9733   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -4.620  -0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.310  -1.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   16  S   UNK     0       0.770  -4.414   0.000  0.00  0.00           S+0
HETATM   17  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0      -0.770  -1.746   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   17                                                            
CONECT    4    1   10                                                       
CONECT    5    2   13                                                       
CONECT    6    8   11                                                       
CONECT    7    9   11                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10    4   18                                                       
CONECT   11    6    7   14                                                  
CONECT   12    8    9   17                                                  
CONECT   13    5   15                                                       
CONECT   14   11   15                                                       
CONECT   15   13   14   16   18                                             
CONECT   16   15                                                            
CONECT   17    3   12                                                       
CONECT   18   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0258619
HETATM    1  C1  UNL     1      -4.607  -0.199  -0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.227  -0.822   1.158  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.086  -1.764   1.100  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.515  -1.160   0.572  1.00  0.00           S  
HETATM    5  P1  UNL     1      -1.291  -0.634  -1.411  1.00  0.00           P  
HETATM    6  S2  UNL     1      -2.465  -1.343  -2.457  1.00  0.00           S  
HETATM    7  O1  UNL     1      -1.422   1.066  -1.583  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.060   1.686  -0.392  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.195   3.184  -0.610  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.237  -1.086  -2.057  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.405  -1.014  -1.357  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.166   0.119  -1.381  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.352   0.161  -0.656  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.776  -0.903   0.080  1.00  0.00           C  
HETATM   15  S3  UNL     1       5.313  -0.797   0.998  1.00  0.00           S  
HETATM   16  C10 UNL     1       6.060   0.815   0.761  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.005  -2.050   0.104  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.823  -2.086  -0.621  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.499   0.486  -0.030  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.799   0.445  -0.489  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.936  -0.982  -0.875  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.144  -0.063   1.968  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.131  -1.431   1.468  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.932  -2.253   2.115  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.448  -2.656   0.486  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.786   1.402   0.396  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.068   1.426  -0.030  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.167   3.435  -1.047  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.058   3.698   0.362  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.392   3.568  -1.275  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.900   1.016  -1.944  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.968   1.061  -0.668  1.00  0.00           H  
HETATM   33  H15 UNL     1       5.511   1.567   1.359  1.00  0.00           H  
HETATM   34  H16 UNL     1       7.097   0.820   1.106  1.00  0.00           H  
HETATM   35  H17 UNL     1       6.021   1.143  -0.301  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.356  -2.882   0.692  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.238  -2.973  -0.597  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5
CONECT    5    6    6    7   10
CONECT    7    8
CONECT    8    9   26   27
CONECT    9   28   29   30
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15   17
CONECT   15   16
CONECT   16   33   34   35
CONECT   17   18   18   36
CONECT   18   37
END

HMDB0258619
     RDKit          3D
Sulprofos
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.6068   -0.1986   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.8220    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.7640    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -1.1595    0.5722 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.6338   -1.4110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4652   -1.3433   -2.4568 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    1.0656   -1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    1.6861   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    3.1842   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.0864   -2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.0139   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.1189   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.1614   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.9032    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.7971    0.9975 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    0.8150    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.0504    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -2.0862   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    0.4862   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.4447   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -0.9823   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -0.0625    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313   -1.4307    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.2530    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -2.6558    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4022    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.4258   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    3.4354   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    3.6981    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    3.5684   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.0160   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    1.0609   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    1.5672    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    0.8199    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    1.1426   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -2.8823    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -2.9733   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mercaprofos	ChEBI
Mercaprophos	ChEBI
Merpafos	ChEBI
O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester	ChEBI
O-Ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate	ChEBI
Sulprophos	ChEBI
O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioate S-propyl ester	Generator
O-Ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphoric acid	Generator
O-Ethyl O-[4-(methylsulphanyl)phenyl] S-propyl dithiophosphate	Generator
O-Ethyl O-[4-(methylsulphanyl)phenyl] S-propyl dithiophosphoric acid	Generator
Ethoxy-(4-methylsulphanylphenoxy)-propylsulphanyl-sulphanylidene-$l^{5}-phosphane	Generator
O-Ethyl O-(4-(methylthio)phenyl) S-propylphosphorodithioate	MeSH
BAY NTN 9306	MeSH
Sulprofos	MeSH
Bolstar	MeSH

Chemical Formula

C₁₂H₁₉O₂PS₃

Average Molecular Weight

322.44

Monoisotopic Molecular Weight

322.028480372

IUPAC Name

O-ethyl O-4-(methylsulfanyl)phenyl (propylsulfanyl)phosphonothioate

Traditional Name

sulprofos

CAS Registry Number

Not Available

SMILES

CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1

InChI Identifier

InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3

InChI Key

JXHJNEJVUNHLKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Aryl thioether
Thiophenol ether
Alkylarylthioether
Dithiophosphate o-ester
Dithiophosphate s-ester
Organic dithiophosphate
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38949 )
organothiophosphate insecticide (CHEBI:38949 )
Organophosphorus insecticides (C19016 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.25	ALOGPS
logP	5.02	ChemAxon
logS	-5.8	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	8	ChemAxon
Refractivity	89.15 m³·mol⁻¹	ChemAxon
Polarizability	33.8 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	165.594	30932474
DeepCCS	[M-H]-	163.236	30932474
DeepCCS	[M-2H]-	196.121	30932474
DeepCCS	[M+Na]+	171.687	30932474
AllCCS	[M+H]+	167.5	32859911
AllCCS	[M+H-H2O]+	165.0	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.5	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	160.9	32859911
AllCCS	[M+HCOO]-	161.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulprofos	CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1	3297.2	Standard polar	33892256
Sulprofos	CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1	2283.3	Standard non polar	33892256
Sulprofos	CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1	2265.7	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 - Sulprofos GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6391000000-b5d110def8d3dcf87847	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulprofos 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 - Sulprofos 10V, Positive-QTOF	splash10-004i-9031000000-012fb68a1d8564203010	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulprofos 20V, Positive-QTOF	splash10-0006-9140000000-e411f5066864779c9e1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulprofos 40V, Positive-QTOF	splash10-0006-9000000000-18dd66721f0232ee9e93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulprofos 10V, Negative-QTOF	splash10-0092-3391000000-ca44facb495d80a68f61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulprofos 20V, Negative-QTOF	splash10-004m-6290000000-d0a4234e5c1b9d6880d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulprofos 40V, Negative-QTOF	splash10-0002-9540000000-68b1d82922776355f15d	2016-08-03	Wishart Lab	View Spectrum

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

34067

KEGG Compound ID

C19016

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38949

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 Sulprofos (HMDB0258619)

MOL for HMDB0258619 (Sulprofos)

3D MOL for HMDB0258619 (Sulprofos)

3D SDF for HMDB0258619 (Sulprofos)

3D-SDF for HMDB0258619 (Sulprofos)

PDB for HMDB0258619 (Sulprofos)

3D PDB for HMDB0258619 (Sulprofos)

SMILES for HMDB0258619 (Sulprofos)

INCHI for HMDB0258619 (Sulprofos)

Structure for HMDB0258619 (Sulprofos)

3D Structure for HMDB0258619 (Sulprofos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra