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Showing Compound Ethylphosphate (FDB028872)

Record Information
Version1.0
Creation date2011-09-21 01:46:33 UTC
Update date2018-05-28 18:38:18 UTC
Primary IDFDB028872
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthylphosphate
DescriptionEthylphosphate, also known as MEP, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Ethylphosphate exists in all eukaryotes, ranging from yeast to plants to humans. Ethylphosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make ethylphosphate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethylphosphate.
CAS Number78-40-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
MEPChEBI
Monoethyl acid phosphateChEBI
Monoethyl phosphateChEBI
O-Ethyl dihydrogen phosphateChEBI
Phosphoric acid monoethyl esterChEBI
Monoethyl acid phosphoric acidGenerator
Monoethyl phosphoric acidGenerator
O-Ethyl dihydrogen phosphoric acidGenerator
Phosphate monoethyl esterGenerator
Ethylphosphoric acidGenerator
Ethyl phosphateHMDB
mono-Ethyl phosphateHMDB
O-Phosphoric acid triethyl esterHMDB
EP, organic acidMeSH, HMDB
Ethyl dihydrogen phosphoric acidGenerator, HMDB
Monoethyl phosphate, disodium saltMeSH, HMDB
Monoethyl phosphate, zinc salt (1:1)MeSH, HMDB
Monoethyl phosphate, diammonium saltMeSH, HMDB
Monoethyl phosphate, dipotassium saltMeSH, HMDB
Ethyl phosphate (van)hmdb
Mono-ethyl ateHMDB
Monoethyl acid ateChEBI
Monoethyl acid ic acidGenerator
Monoethyl ateChEBI
Monoethyl ic acidGenerator
O-Ethyl dihydrogen ateChEBI
O-Ethyl dihydrogen ic acidGenerator
O-ethyl dihydrogen phosphatehmdb
O-Oric acid triethyl esterHMDB
O-phosphoric acid triethyl esterhmdb
Orate monoethyl esterGenerator
oric acid Monoethyl esterChEBI
Predicted Properties
PropertyValueSource
Water Solubility29 g/LALOGPS
logP-0.27ALOGPS
logP-0.29ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.88 m³·mol⁻¹ChemAxon
Polarizability9.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H7O4P
IUPAC nameethoxyphosphonic acid
InChI IdentifierInChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
InChI KeyZJXZSIYSNXKHEA-UHFFFAOYSA-N
Isomeric SMILESCCOP(O)(O)=O
Average Molecular Weight126.0483
Monoisotopic Molecular Weight126.008195224
Classification
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Industrial application:

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthylphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-1724a6492450cb47d31fSpectrum
Predicted GC-MSEthylphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-9600000000-c613e9eef062d32c1a312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-2a19985980166cdd9bf92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-9000000000-dbdb8783e2b8e64f3a3b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-7900000000-83e411c41ce0f8e2ce662016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-d6d48cdaf0154a44ca0a2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-ca310927ebbed9d633542016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-e0c7a786be3374419c0f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-a0eaeac3cd0e352aaed12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-9afb7f62828d4245d3832021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-998b23e19de5c0020ddc2021-09-22View Spectrum
NMRNot Available
ChemSpider ID66799
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID74190
Pubchem Substance IDNot Available
ChEBI ID45927
Phenol-Explorer IDNot Available
DrugBank IDDB03822
HMDB IDHMDB12228
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDEFS
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