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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:29:11 UTC
Update Date2019-07-23 07:18:51 UTC
HMDB IDHMDB0062577
Secondary Accession Numbers
  • HMDB62577
Metabolite Identification
Common NamePhosphatidylcholine O-34:2
DescriptionPhosphatidylcholine O-34:2, also known as thimet or PHoric acid, belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Phosphatidylcholine O-34:2 is possibly neutral. Phosphatidylcholine O-34:2 is a potentially toxic compound. These syndromes result after acute and chronic exposure to OP pesticides. Among the most common acetylcholinesterase inhibitors are phosphorus-based compounds, which are designed to bind to the active site of the enzyme. When there is an accumulation of ACh at autonomic ganglia this causes overstimulation of nicotinic expression in the sympathetic system.
Structure
Data?1563866331
Synonyms
ValueSource
O,O-Diethyl S-(ethylthio)methyl phosphorodithioateChEBI
O,O-Diethyl S-[(ethylsulfanyl)methyl] dithiophosphateChEBI
O,O-Diethyl S-ethylmercaptomethyl dithiophosphateChEBI
Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) esterChEBI
ThimetChEBI
O,O-Diethyl S-(ethylthio)methyl phosphorodithioic acidGenerator
O,O-Diethyl S-[(ethylsulfanyl)methyl] dithiophosphoric acidGenerator
O,O-Diethyl S-[(ethylsulphanyl)methyl] dithiophosphateGenerator
O,O-Diethyl S-[(ethylsulphanyl)methyl] dithiophosphoric acidGenerator
O,O-Diethyl S-ethylmercaptomethyl dithiophosphoric acidGenerator
Phosphorodithioate, O,O-diethyl S-((ethylthio)methyl) esterGenerator
PHoric acidHMDB
PHateHMDB
PHic acidHMDB
Thimet 10gHMDB
Thimet 10-gHMDB
Thimet 10 gHMDB
Chemical FormulaC7H17O2PS3
Average Molecular Weight260.377
Monoisotopic Molecular Weight260.01282837
IUPAC NameO,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate
Traditional NameO,O-diethyl [(ethylsulfanyl)methyl]sulfanylphosphonothioate
CAS Registry Number298-02-2
SMILES
CCOP(=S)(OCC)SCSCC
InChI Identifier
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
InChI KeyBULVZWIRKLYCBC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic dithiophosphoric acids and derivatives
Sub ClassDithiophosphate O-esters
Direct ParentDithiophosphate O-esters
Alternative Parents
Substituents
  • Dithiophosphate o-ester
  • Dithiophosphate s-ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organothiophosphorus compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.037 g/lALOGPS
LogP3.71ALOGPS
Predicted Properties
PropertyValueSource
logP3.71ALOGPS
logP3.16ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity68.95 m³·mol⁻¹ChemAxon
Polarizability27.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8690000000-389dad16a59caffc79a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-4930000000-536940f69767dcfa3259Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-9410000000-edd61bd6bf01829ee071Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9100000000-9231513319c344a8e4a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1890000000-2773b2f8dd4dd604b399Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-7950000000-9aac6c50700b539fd079Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00m0-2910000000-996ded89e76694fe1689Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9200000000-982f1838d1ab58fda966Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18690
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhorate
METLIN IDNot Available
PubChem Compound4790
PDB IDNot Available
ChEBI ID38764
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available