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Showing metabocard for Dimethylthiophosphate (HMDB0061735)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-09-22 19:35:44 UTC
Update Date2023-02-21 17:30:27 UTC
HMDB IDHMDB0061735
Secondary Accession Numbers
  • HMDB61735
Metabolite Identification
Common NameDimethylthiophosphate
DescriptionDimethylthiophosphate, also known as O,O-dimethyl phosphorothionate or O,O-dimethylthiophosphoric acid, is classified as a member of the thiophosphoric acid esters. Thiophosphoric acid esters are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where at least one R-group is an organyl group. Dimethylthiophosphate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer)
Structure
Data?1677000627
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061735 (Dimethylthiophosphate)

  Mrv1652305171803222D          

  7  6  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  7  3  1  0  0  0  0
M  END
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3D MOL for HMDB0061735 (Dimethylthiophosphate)

HMDB0061735
     RDKit          3D
Dimethylthiophosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4099   -0.3761   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -0.5592    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    0.3482   -0.0211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2937    2.0103   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.0769   -1.6561 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0015    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.5625    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -1.0353    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.6539   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.7602   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    2.4285   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.2185   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.4232   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.8674    0.9561 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
  3  5  2  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0061735 (Dimethylthiophosphate)

  Mrv1652305171803222D          

  7  6  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061735

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(O)(=S)OC

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)

> <INCHI_KEY>
WWJJVKAEQGGYHJ-UHFFFAOYSA-N

> <FORMULA>
C2H7O3PS

> <MOLECULAR_WEIGHT>
142.114

> <EXACT_MASS>
141.985351292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.844783762502907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethoxy(sulfanylidene)phosphinous acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.6256872069999999

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8595944005744904

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
31.607400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl thiophosphate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061735 (Dimethylthiophosphate)

HMDB0061735
     RDKit          3D
Dimethylthiophosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4099   -0.3761   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -0.5592    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    0.3482   -0.0211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2937    2.0103   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.0769   -1.6561 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0015    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.5625    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -1.0353    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.6539   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.7602   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    2.4285   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.2185   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.4232   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.8674    0.9561 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
  3  5  2  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0061735 (Dimethylthiophosphate)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    4  S   UNK     0       3.080  -0.000   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0061735 (Dimethylthiophosphate)

COMPND    HMDB0061735
HETATM    1  C1  UNL     1      -2.410  -0.376  -0.304  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.284  -0.559   0.482  1.00  0.00           O  
HETATM    3  P1  UNL     1       0.025   0.348  -0.021  1.00  0.00           P  
HETATM    4  O2  UNL     1      -0.294   2.010  -0.020  1.00  0.00           O  
HETATM    5  S1  UNL     1       0.445  -0.077  -1.656  1.00  0.00           S  
HETATM    6  O3  UNL     1       1.322   0.001   1.033  1.00  0.00           O  
HETATM    7  C2  UNL     1       2.356  -0.562   0.272  1.00  0.00           C  
HETATM    8  H1  UNL     1      -3.207  -1.035   0.137  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.797   0.654  -0.295  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.263  -0.760  -1.340  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.349   2.428  -0.657  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.679   0.218  -0.435  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.914  -1.423  -0.264  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.166  -0.867   0.956  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    5    5    6
CONECT    4   11
CONECT    6    7
CONECT    7   12   13   14
END
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SMILES for HMDB0061735 (Dimethylthiophosphate)

COP(O)(=S)OC
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INCHI for HMDB0061735 (Dimethylthiophosphate)

InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
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Synonyms
ValueSource
Dimethylthiophosphoric acidGenerator
DIMETHYL thiophosphoric acidGenerator
Chemical FormulaC2H7O3PS
Average Molecular Weight142.114
Monoisotopic Molecular Weight141.985351292
IUPAC Namedimethoxy(sulfanylidene)phosphinous acid
Traditional Namedimethyl thiophosphate
CAS Registry NumberNot Available
SMILES
COP(O)(=S)OC
InChI Identifier
InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
InChI KeyWWJJVKAEQGGYHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophosphate diesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly two R-groups are organyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentThiophosphate diesters
Alternative Parents
Substituents
  • Thiophosphate diester
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.00161 (0.00138-0.00188) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00235 (0.00179-0.00307) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04687
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14207
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 ReferencesNot Available