<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4050</id>
  <title>T3D3996</title>
  <common-name>Dimethylthiophosphate</common-name>
  <description>Dimethylthiophosphate is an exogenous organic compound with the formula C2H7O3PS and an average molecular weight of 142.11 g/mol. It exists as a solid at room temperature. Dimethylthiophosphate belongs to the thiophosphoric acid esters, a subclass of organic thiophosphoric acids and derivatives within the organic compounds. This substance is further classified under the superclass of organic acids and derivatives. Regarding its biochemical interactions, one recorded protein target for this compound is phosphotriesterase (opdA).</description>
  <cas>59401-04-6</cas>
  <pubchem-id>3539116</pubchem-id>
  <chemical-formula>C2H7O3PS</chemical-formula>
  <weight>142.12</weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism>Metabolism of organophosphates occurs principally by oxidation, by hydrolysis via esterases and by reaction with glutathione. Demethylation and glucuronidation may also occur.  Oxidation of organophosphorus pesticides may result in moderately toxic products.  In general, phosphorothioates are not directly toxic but require oxidative metabolism to the proximal toxin.  The glutathione transferase reactions produce products that are, in most cases, of low toxicity. Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of organophosphate exposure.</metabolism>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T04:48:50Z</created-at>
  <updated-at type="dateTime">2026-08-22T09:59:20Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB04687</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>COP(O)(=S)OC</moldb-smiles>
  <moldb-formula>C2H7O3PS</moldb-formula>
  <moldb-inchi>InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)</moldb-inchi>
  <moldb-inchikey>WWJJVKAEQGGYHJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">142.114</moldb-average-mass>
  <moldb-mono-mass type="decimal">141.985351292</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>0.7</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>2777580</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002956</chemdb-id>
  <dsstox-id>DTXSID10858736</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00067290</susdat-id>
  <iupac>hydroxy-dimethoxy-sulfanylidene-lambda5-phosphane</iupac>
  <moldb-polar-surface-area>38.69</moldb-polar-surface-area>
  <moldb-refractivity>31.607400000000002</moldb-refractivity>
  <moldb-polarizability>11.844783762502907</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>2.8595944005744904</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>0.33</moldb-alogps-logp>
  <moldb-alogps-logs>-1.16</moldb-alogps-logs>
  <moldb-alogps-solubility>9.93e+00 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Organic thiophosphoric acids and derivatives</klass>
  <subklass>Thiophosphoric acid esters</subklass>
  <paper-count type="integer">303</paper-count>
  <sync-id>CED0013229</sync-id>
  <structure-inchikey>WWJJVKAEQGGYHJ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000000080000400000000000000000000000000000000000040000000000000000000040000000000000000000000000000000000000040000000000000000000000100000000000000000000000000010000000040000000000000000000000000000000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000040000000000000000000000000020000000000000000000000000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>20010002000000000000000000000000000004000000200040000000000002000000800000000000000080000004600000008c000100004420008000008051040000000100000000000062000000000000400000220000004000000120040000000040000000000000401000002000801080000004110800000010000200400008040404000800020008000000100400124400100000000a00000000004241000000004000000008000020001002c0000000000800100001000000000008004000040000020000000000000080000000000000400000002000080000000000000000000000000000000000000000000000404000000000000050000000</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`������� ������ ������`�������(������� ������`�������������������������B��������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:01:03Z</structure-indexed-at>
</compound>
