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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:55:40 UTC

Update Date

2021-09-26 23:12:07 UTC

HMDB ID

HMDB0256463

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosmet

Description

Phosmet, also known as decemthion or PMP, belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Based on a literature review very few articles have been published on Phosmet. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosmet is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosmet 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

HMDB0256463
     RDKit          3D
Phosmet
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.9591   -1.4173   -1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -0.1769   -1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.1163   -0.2455 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6248    1.7922    0.1816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.8183    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.0397    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.2918   -0.6104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.8937    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.6540    0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.2061    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.8947    1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.1891    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -0.8351    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -0.6273    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.2220   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.8506   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.6606   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.1966   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.9956   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -1.6541   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -2.1693   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.4688   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -0.0051    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.9745    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.5402    3.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.9410    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.7996    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -1.4924    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -1.1532    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3650   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.5180   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18  9  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

  Mrv1652307282022262D          

 19 20  0  0  0  0            999 V2000
   -2.1232    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256463

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

> <INCHI_KEY>
LMNZTLDVJIUSHT-UHFFFAOYSA-N

> <FORMULA>
C11H12NO4PS2

> <MOLECULAR_WEIGHT>
317.31

> <EXACT_MASS>
316.994537216

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.051931087561076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.1492087206666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.105988523377711

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
79.7718

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
percolate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256463
     RDKit          3D
Phosmet
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.9591   -1.4173   -1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -0.1769   -1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.1163   -0.2455 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6248    1.7922    0.1816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.8183    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.0397    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.2918   -0.6104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.8937    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.6540    0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.2061    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.8947    1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.1891    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -0.8351    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -0.6273    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.2220   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.8506   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.6606   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.1966   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.9956   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -1.6541   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -2.1693   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.4688   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -0.0051    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.9745    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.5402    3.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.9410    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.7996    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -1.4924    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -1.1532    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3650   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.5180   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18  9  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      -3.963   1.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.296   6.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.630   2.636   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.630   5.716   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -2.630   4.176   0.000  0.00  0.00           P+0
HETATM   18  S   UNK     0      -4.170   4.176   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      -1.090   4.176   0.000  0.00  0.00           S+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7   12   19                                                       
CONECT    8    5    9   10                                                  
CONECT    9    6    8   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9   12   14                                                  
CONECT   12    7   10   11                                                  
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15    1   17                                                       
CONECT   16    2   17                                                       
CONECT   17   15   16   18   19                                             
CONECT   18   17                                                            
CONECT   19    7   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0256463
HETATM    1  C1  UNL     1      -4.959  -1.417  -1.608  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.370  -0.177  -1.598  1.00  0.00           O  
HETATM    3  P1  UNL     1      -3.430   0.116  -0.245  1.00  0.00           P  
HETATM    4  S1  UNL     1      -3.625   1.792   0.182  1.00  0.00           S  
HETATM    5  O2  UNL     1      -3.959  -0.818   1.069  1.00  0.00           O  
HETATM    6  C2  UNL     1      -4.260  -0.040   2.176  1.00  0.00           C  
HETATM    7  S2  UNL     1      -1.379  -0.292  -0.610  1.00  0.00           S  
HETATM    8  C3  UNL     1      -0.392   0.894   0.314  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.027   0.654   0.096  1.00  0.00           N  
HETATM   10  C4  UNL     1       1.849  -0.206   0.882  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.478  -0.895   1.889  1.00  0.00           O  
HETATM   12  C5  UNL     1       3.207  -0.189   0.361  1.00  0.00           C  
HETATM   13  C6  UNL     1       4.381  -0.835   0.747  1.00  0.00           C  
HETATM   14  C7  UNL     1       5.556  -0.627   0.053  1.00  0.00           C  
HETATM   15  C8  UNL     1       5.607   0.222  -1.040  1.00  0.00           C  
HETATM   16  C9  UNL     1       4.435   0.851  -1.405  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.239   0.661  -0.725  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.881   1.197  -0.904  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.547   1.996  -1.792  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.532  -1.654  -0.694  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.148  -2.169  -1.808  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.630  -1.469  -2.488  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.368  -0.005   2.368  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.855   0.974   2.132  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.813  -0.540   3.059  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.623   1.941   0.010  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.630   0.800   1.411  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.305  -1.492   1.607  1.00  0.00           H  
HETATM   29  H10 UNL     1       6.457  -1.153   0.387  1.00  0.00           H  
HETATM   30  H11 UNL     1       6.541   0.365  -1.565  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.458   1.518  -2.258  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4    5    7
CONECT    5    6
CONECT    6   23   24   25
CONECT    7    8
CONECT    8    9   26   27
CONECT    9   10   18
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   19   19
END

HMDB0256463
     RDKit          3D
Phosmet
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.9591   -1.4173   -1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -0.1769   -1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.1163   -0.2455 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6248    1.7922    0.1816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.8183    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -0.0397    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.2918   -0.6104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.8937    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.6540    0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.2061    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -0.8947    1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.1891    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -0.8351    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -0.6273    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    0.2220   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.8506   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.6606   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.1966   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.9956   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -1.6541   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -2.1693   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.4688   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -0.0051    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.9745    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.5402    3.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.9410    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.7996    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -1.4924    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -1.1532    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.3650   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    1.5180   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18  9  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Decemthion	ChEBI
Fosmet	ChEBI
O,O-Dimethyl phthalimidomethyl phosphorodithioate	ChEBI
O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate	ChEBI
O,O-Dimethyl S-phthalimidomethyl phosphorodithioate	ChEBI
PMP	ChEBI
S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester	ChEBI
S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate	ChEBI
Poron	Kegg
Del-phos	Kegg
O,O-Dimethyl phthalimidomethyl phosphorodithioic acid	Generator
O,O-Dimethyl S-(phthalimidomethyl) dithiophosphoric acid	Generator
O,O-Dimethyl S-phthalimidomethyl phosphorodithioic acid	Generator
S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioate O,O-dimethyl ester	Generator
S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphoric acid	Generator
2-(Dimethoxyphosphinothioylsulphanylmethyl)isoindole-1,3-dione	Generator
Imidan	MeSH
Phosmet	MeSH
Prolate	MeSH
Phthalophos	MeSH
N-(Mercaptomethyl)phthalimide S-(O,O-dimethyl phosphorothionate)	MeSH

Chemical Formula

C₁₁H₁₂NO₄PS₂

Average Molecular Weight

317.31

Monoisotopic Molecular Weight

316.994537216

IUPAC Name

O,O-dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}phosphonothioate

Traditional Name

percolate

CAS Registry Number

Not Available

SMILES

COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

InChI Key

LMNZTLDVJIUSHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Carboxylic acid imide, n-substituted
Dithiophosphate s-ester
Benzenoid
Dithiophosphate o-ester
Carboxylic acid imide
Organic dithiophosphate
Carboxylic acid derivative
Sulfenyl compound
Organothiophosphorus compound
Azacycle
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38786 )
organothiophosphate insecticide (CHEBI:38786 )
phthalimides (CHEBI:38786 )
Organophosphorus insecticides (C18756 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256463)

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	2.7	ALOGPS
logP	2.15	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.77 m³·mol⁻¹	ChemAxon
Polarizability	30.05 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	158.068	30932474
DeepCCS	[M-H]-	155.71	30932474
DeepCCS	[M-2H]-	188.645	30932474
DeepCCS	[M+Na]+	164.161	30932474
AllCCS	[M+H]+	160.5	32859911
AllCCS	[M+H-H2O]+	157.7	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	163.7	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.4	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosmet	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O	4011.2	Standard polar	33892256
Phosmet	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O	2403.8	Standard non polar	33892256
Phosmet	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O	2343.8	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 - Phosmet GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosmet 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet LC-ESI-QFT , positive-QTOF	splash10-03di-0900000000-b19820d3eaa3e9d1dc43	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet LC-ESI-QFT , positive-QTOF	splash10-03di-0900000000-66479cf96aa22f5da506	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet LC-ESI-QFT , positive-QTOF	splash10-03di-0900000000-1a70229d4ed126c9b2d8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet LC-ESI-QFT , positive-QTOF	splash10-03di-0900000000-3a5634a2d3df7c5b6729	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet LC-ESI-QFT , positive-QTOF	splash10-03e9-1900000000-c59e05b23007bdd07bd7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet LC-ESI-QFT , positive-QTOF	splash10-06sj-3900000000-b97e04c432c88f5fa05e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet , positive-QTOF	splash10-03di-2900000000-5416ea123f416f399b05	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet 90V, Positive-QTOF	splash10-06sj-3900000000-289561dc5def7d76ee65	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet 45V, Positive-QTOF	splash10-03di-0900000000-5f3bf6e13e40639c4fb8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet 75V, Positive-QTOF	splash10-03e9-0900000000-40fb8ad7426f5d8fd1a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet 60V, Positive-QTOF	splash10-03di-0900000000-6f1c61f5fce925dcd43e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phosmet 15V, Positive-QTOF	splash10-03di-0900000000-a1e4e3a449f0de3db129	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosmet 10V, Positive-QTOF	splash10-014l-0539000000-49b25c8befd8ddc21520	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosmet 20V, Positive-QTOF	splash10-014i-0709000000-ec7564c84eca5cf7d93a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosmet 40V, Positive-QTOF	splash10-0006-2900000000-98ab874c3144dab48d36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosmet 10V, Negative-QTOF	splash10-014i-0019000000-77bd15810a21eac2accd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosmet 20V, Negative-QTOF	splash10-014i-0819000000-22a75a57c495dd6e3543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosmet 40V, Negative-QTOF	splash10-06sr-1980000000-e2c0485ca595f6916910	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

DB11448

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12367

KEGG Compound ID

C18756

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phosmet

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38786

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1354471

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 Phosmet (HMDB0256463)

MOL for HMDB0256463 (Phosmet)

3D MOL for HMDB0256463 (Phosmet)

3D SDF for HMDB0256463 (Phosmet)

3D-SDF for HMDB0256463 (Phosmet)

PDB for HMDB0256463 (Phosmet)

3D PDB for HMDB0256463 (Phosmet)

SMILES for HMDB0256463 (Phosmet)

INCHI for HMDB0256463 (Phosmet)

Structure for HMDB0256463 (Phosmet)

3D Structure for HMDB0256463 (Phosmet)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra