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 PropertiesNot Available
Chemical FormulaC7H17O2PS3
IUPAC name
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

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Disposition

Route of exposure:

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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
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EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
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
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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