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Showing metabocard for Tetrachlorovinphos (HMDB0258874)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:40:02 UTC
Update Date2021-09-26 23:16:05 UTC
HMDB IDHMDB0258874
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrachlorovinphos
DescriptionTetrachlorovinphos, also known as gardona or rabon, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on Tetrachlorovinphos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrachlorovinphos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrachlorovinphos 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258874 (Tetrachlorovinphos)

  Mrv1652309112122402D          

 19 19  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 Cl  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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258874 (Tetrachlorovinphos)

HMDB0258874
     RDKit          3D
Tetrachlorovinphos
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.3359    0.7666   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    0.4831   -1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    0.1878    0.2754 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6041    1.4377    0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -1.1243    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -1.3788    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.1004    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    0.6949    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    1.9132    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    2.5331    2.5443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.1579    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.8510    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    0.2960   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    1.2301   -1.0141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -1.0050   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -1.7521   -1.9809 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.7229   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.1672   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -2.1292    0.3192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -0.0562   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.6592   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    0.9339   -3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.6297    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -0.4771    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -2.2471    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.5242    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.8805    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -2.7594   -1.1173 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  2  3
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 11  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
  9 26  1  0
 12 27  1  0
 17 28  1  0
M  END
Download

3D SDF for HMDB0258874 (Tetrachlorovinphos)

  Mrv1652309112122402D          

 19 19  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 Cl  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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258874

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=O)(OC)OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3

> <INCHI_KEY>
UBCKGWBNUIFUST-UHFFFAOYSA-N

> <FORMULA>
C10H9Cl4O4P

> <MOLECULAR_WEIGHT>
365.95

> <EXACT_MASS>
363.8992566

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
30.613968161967257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.187788840666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.160018390535942

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
76.6901

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258874 (Tetrachlorovinphos)

HMDB0258874
     RDKit          3D
Tetrachlorovinphos
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.3359    0.7666   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    0.4831   -1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    0.1878    0.2754 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6041    1.4377    0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -1.1243    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -1.3788    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.1004    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    0.6949    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    1.9132    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    2.5331    2.5443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.1579    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.8510    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    0.2960   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    1.2301   -1.0141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -1.0050   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -1.7521   -1.9809 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.7229   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.1672   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -2.1292    0.3192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -0.0562   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.6592   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    0.9339   -3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.6297    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -0.4771    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -2.2471    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.5242    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.8805    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -2.7594   -1.1173 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  2  3
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 11  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
  9 26  1  0
 12 27  1  0
 17 28  1  0
M  END
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PDB for HMDB0258874 (Tetrachlorovinphos)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.310   7.494   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       4.001   3.850   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    7                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END
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3D PDB for HMDB0258874 (Tetrachlorovinphos)

COMPND    HMDB0258875
HETATM    1  C1  UNL     1      -3.233  -1.879   1.077  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.668  -0.584   1.083  1.00  0.00           O  
HETATM    3  P1  UNL     1      -2.067  -0.224  -0.479  1.00  0.00           P  
HETATM    4  O2  UNL     1      -2.989  -0.798  -1.527  1.00  0.00           O  
HETATM    5  O3  UNL     1      -1.898   1.437  -0.593  1.00  0.00           O  
HETATM    6  C2  UNL     1      -3.104   2.095  -0.776  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.499  -0.931  -0.557  1.00  0.00           O  
HETATM    8  C3  UNL     1       0.620  -0.178  -0.959  1.00  0.00           C  
HETATM    9  C4  UNL     1       0.541   0.477  -2.088  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -0.917   0.411  -3.062  1.00  0.00          CL  
HETATM   11  C5  UNL     1       1.818  -0.127  -0.154  1.00  0.00           C  
HETATM   12  C6  UNL     1       2.943   0.580  -0.475  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.080   0.593   0.347  1.00  0.00           C  
HETATM   14 CL2  UNL     1       5.500   1.505  -0.091  1.00  0.00          CL  
HETATM   15  C8  UNL     1       4.093  -0.119   1.521  1.00  0.00           C  
HETATM   16 CL3  UNL     1       5.527  -0.095   2.545  1.00  0.00          CL  
HETATM   17  C9  UNL     1       2.973  -0.839   1.866  1.00  0.00           C  
HETATM   18  C10 UNL     1       1.867  -0.842   1.051  1.00  0.00           C  
HETATM   19 CL4  UNL     1       0.445  -1.754   1.487  1.00  0.00          CL  
HETATM   20  H1  UNL     1      -2.421  -2.622   1.206  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.764  -2.058   0.111  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.948  -1.904   1.926  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.611   1.848  -1.718  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.779   1.970   0.117  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.864   3.189  -0.800  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.355   1.075  -2.462  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.985   1.160  -1.392  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.016  -1.389   2.797  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    9   11
CONECT    9   10   26
CONECT   11   12   12   18
CONECT   12   13   27
CONECT   13   14   15   15
CONECT   15   16   17
CONECT   17   18   18   28
CONECT   18   19
END
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SMILES for HMDB0258874 (Tetrachlorovinphos)

COP(=O)(OC)OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl
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INCHI for HMDB0258874 (Tetrachlorovinphos)

InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphoric acidHMDB
GardonaHMDB
RabonHMDB
StirofosHMDB
Chemical FormulaC10H9Cl4O4P
Average Molecular Weight365.95
Monoisotopic Molecular Weight363.8992566
IUPAC Name2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate
Traditional Name2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate
CAS Registry NumberNot Available
SMILES
COP(=O)(OC)OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3
InChI KeyUBCKGWBNUIFUST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Chlorobenzene
  • Halobenzene
  • Dialkyl phosphate
  • Aryl chloride
  • Aryl halide
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrachlorovinphos GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-2977000000-c0addf4cdc3c6dd3ab852021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrachlorovinphos GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrachlorovinphos GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13150
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13745
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]