Record Information
Version1.0
Creation Date2016-05-19 05:05:05 UTC
Update Date2016-11-09 01:15:17 UTC
Accession NumberCHEM015807
Identification
Common NameQuaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, chlorides, compounds with hectorite
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-Amino-4-[hydroxy(methyl)phosphoryl]butanoate amineGenerator
Phosphinothricin, monoammonium salt, (S)-isomerMeSH
Phosphinothricin, diammonium saltMeSH
Phosphinothricin, monopotassium salt, (S)-isomerMeSH
Phosphinothricin, sodium salt, (S)-isomerMeSH
2-amino-4-Methylphosphinobutyric acidMeSH
DL-GlufosinateMeSH
Phosphinothricin, disodium salt, (S)-isomerMeSH
Phosphinothricin, monosodium saltMeSH
Phosphinothricin, (S)-isomerMeSH
Phosphinothricin, calcium (2:1) salt, (S)-isomerMeSH
Phosphinothricin, disodium saltMeSH
Phosphinothricin, monosodium salt, (S)-isomerMeSH
GlufosinateMeSH
Phosphinothricin hydrochloride, (S)-isomerMeSH
PhosphinothricinMeSH
Phosphinothricin, dipotassium salt, (S)-isomerMeSH
BastaMeSH
Glufosinate ammoniumMeSH
Phosphinothricin, copper (+2) saltMeSH
Ammonium glufosinateMeSH
Ammonium-DL-homoalanine-4-yl(methyl)-phosphinateMeSH
Phosphinothricin hydrochlorideMeSH
Phosphinothricin, barium (1:1) salt, (+-)-isomerMeSH
Phosphinothricin, monoammonium saltMeSH
Glufosinate-pMeSH
Glufosinate-ammoniumMeSH
Chemical FormulaC5H15N2O4P
Average Molecular Mass198.159 g/mol
Monoisotopic Mass198.077 g/mol
CAS Registry Number12001-31-9
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid amine
Traditional Namebasta amine
SMILESN.CP(O)(=O)CCC(N)C(O)=O
InChI IdentifierInChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
InChI KeyZBMRKNMTMPPMMK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Fatty acid
  • Carboxylic acid salt
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Primary amine
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • 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 Solubility46.3 g/LALOGPS
logP-2.5ALOGPS
logP-3.5ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability16.23 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8427ea603f385aa31419Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-8427ea603f385aa31419Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0900000000-8427ea603f385aa31419Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-bef9d8ab2dbc43a0f75bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-bef9d8ab2dbc43a0f75bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-bef9d8ab2dbc43a0f75bSpectrum
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 ID53597
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available