Record Information
Version1.0
Creation date2015-05-07 20:51:49 UTC
Update date2019-11-26 03:22:05 UTC
Primary IDFDB031042
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-methylethanolamine phosphate
Descriptionmethyl[2-(phosphonatooxy)ethyl]azaniumyl belongs to the class of organic compounds known as alkyl phosphates. These are organic compounds containing a phosphate group that is linked to one or more alkyl chains. Based on a literature review very few articles have been published on methyl[2-(phosphonatooxy)ethyl]azaniumyl.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
N-Methylethanolamine phosphoric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility28.6 g/LALOGPS
logP-0.78ALOGPS
logP-2.3ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)0.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.65 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.02 m³·mol⁻¹ChemAxon
Polarizability12.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H7NO4P
IUPAC name2-(methylazaniumyl)ethyl phosphate
InChI IdentifierInChI=1S/C3H9NO4P/c1-4-2-3-8-9(5,6)7/h2-3H2,1H3,(H2,5,6,7)/q+1/p-2
InChI KeyOQZPTXREFPNEHF-UHFFFAOYSA-L
Isomeric SMILESC[N+]CCOP([O-])([O-])=O
Average Molecular Weight152.066
Monoisotopic Molecular Weight152.011818287
Classification
Description Belongs to the class of organic compounds known as alkyl phosphates. These are organic compounds containing a phosphate group that is linked to one or more alkyl chains.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentAlkyl phosphates
Alternative Parents
Substituents
  • Alkyl phosphate
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0900000000-3a7666266929ca924c6eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-4900000000-1c1d3c91951fc63974aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9200000000-9dbb79cb3bbf4033fff0Spectrum
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
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