CHOLINE CHLORIDE (CHEM005104)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:58:10 UTC
Update Date2016-11-09 01:09:29 UTC
Accession NumberCHEM005104
Identification
Common NameCHOLINE CHLORIDE
ClassSmall Molecule
DescriptionA quaternary ammonium salt with choline cation and chloride anion.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Hydroxyethyl)trimethylammonium chlorideChEBI
(beta-Hydroxyethyl)trimethylammonium chlorideChEBI
2-Hydroxy-N,N,N,-trimethylethanaminium chlorideChEBI
Bilineurin chlorideChEBI
BiocolinaChEBI
BiocolineChEBI
Chloride de cholineChEBI
Chlorure de cholineChEBI
Choline chlorhydrateChEBI
Choline hydrochlorideChEBI
Cholini chloridumChEBI
Cholinium chlorideChEBI
Cloruro de colinaChEBI
HepacholineChEBI
LipotrilChEBI
Luridin chlorideChEBI
ParesanChEBI
Trimethyl(2-hydroxyethyl)ammonium chlorideChEBI
(b-Hydroxyethyl)trimethylammonium chlorideGenerator
(Β-hydroxyethyl)trimethylammonium chlorideGenerator
Choline chlorhydric acidGenerator
Choline O-sulfateMeSH
Citrate, cholineMeSH
FagineMeSH
Hydroxide, cholineMeSH
VidineMeSH
Choline bitartrateMeSH
Choline hydroxideMeSH
Choline O sulfateMeSH
O-Sulfate, cholineMeSH
2-Hydroxy-N,N,N-trimethylethanaminiumMeSH
CholineMeSH
Bitartrate, cholineMeSH
BursineMeSH
Chloride, cholineMeSH
Choline citrateMeSH
Chemical FormulaC5H14ClNO
Average Molecular Mass139.624 g/mol
Monoisotopic Mass139.076 g/mol
CAS Registry Number67-48-1
IUPAC Name(2-hydroxyethyl)trimethylazanium chloride
Traditional Namecholine chloride
SMILES[Cl-].C[N+](C)(C)CCO
InChI IdentifierInChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1
InChI KeySGMZJAMFUVOLNK-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentCholines
Alternative Parents
Substituents
  • Choline
  • Tetraalkylammonium salt
  • 1,2-aminoalcohol
  • Alkanolamine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Organic zwitterion
  • Primary alcohol
  • Organooxygen compound
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility5.45 g/LALOGPS
logP-4ALOGPS
logP-4.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.19 m³·mol⁻¹ChemAxon
Polarizability12.57 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-6900000000-b8ca467226de252852cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-8874de5148aca4d047fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00du-4900000000-95cc5e5bb585cf1f6c92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-8900000000-6f4987e8e48b063ffb68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-9da59579bff9834322d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0570-5900000000-1ef34bebbd29541214a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-9100000000-acbccf691e21dcbabc6aSpectrum
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 IDHMDB0029558
FooDB IDFDB000711
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCholine_chloride
Chemspider IDNot Available
ChEBI ID133341
PubChem Compound ID6209
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12962717
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17596274
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20396712
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24905385
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25037344
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6196640
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8047569