Record Information
Version1.0
Creation date2019-08-07 19:55:22 UTC
Update date2020-04-06 23:39:26 UTC
Primary IDFDB034846
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
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
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.71ALOGPS
logP3.16ChemAxon
logS-3.9ALOGPS
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 RuleYesChemAxon
Chemical FormulaC7H17O2PS3
IUPAC nameO,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate
InChI IdentifierInChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
InChI KeyBULVZWIRKLYCBC-UHFFFAOYSA-N
Isomeric SMILESCCOP(=S)(OCC)SCSCC
Average Molecular Weight260.377
Monoisotopic Molecular Weight260.01282837
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8690000000-389dad16a59caffc79a8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-4930000000-536940f69767dcfa3259JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-9410000000-edd61bd6bf01829ee071JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9100000000-9231513319c344a8e4a0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1890000000-2773b2f8dd4dd604b399JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-7950000000-9aac6c50700b539fd079JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00m0-2910000000-996ded89e76694fe1689JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-004i-9200000000-982f1838d1ab58fda966JSpectraViewer | MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference