Ethanaminium, N,N,N-trimethyl-2-[(1-oxo-2-propenyl)oxy]-, chloride (CHEM012399)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:54:51 UTC
Update Date2016-11-09 01:14:34 UTC
Accession NumberCHEM012399
Identification
Common NameEthanaminium, N,N,N-trimethyl-2-[(1-oxo-2-propenyl)oxy]-, chloride
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-(Acryloyloxy)ethyl)trimethylammonium chlorideMeSH
Chemical FormulaC8H16ClNO2
Average Molecular Mass193.670 g/mol
Monoisotopic Mass193.087 g/mol
CAS Registry Number44992-01-0
IUPAC Nametrimethyl[2-(prop-2-enoyloxy)ethyl]azanium chloride
Traditional Nametrimethyl[2-(prop-2-enoyloxy)ethyl]azanium chloride
SMILES[Cl-].C[N+](C)(C)CCOC(=O)C=C
InChI IdentifierInChI=1S/C8H16NO2.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1
InChI KeyFZGFBJMPSHGTRQ-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentAcyl cholines
Alternative Parents
Substituents
  • Acyl choline
  • Acrylic acid ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Tetraalkylammonium salt
  • Acrylic acid or derivatives
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Organic oxygen compound
  • Organooxygen compound
  • Amine
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP-2.9ALOGPS
logP-3.2ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.99 m³·mol⁻¹ChemAxon
Polarizability17.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID162071
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available