Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2018-05-29 01:44:21 UTC
Primary IDFDB019987
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCholine bitartrate
DescriptionIt is used as a food additive
CAS Number87-67-2
Structure
Thumb
Synonyms
SynonymSource
Choline bitartric acidGenerator
BursineMeSH
2-Hydroxy-N,N,N-trimethylethanaminiumMeSH
Choline citrateMeSH
Citrate, cholineMeSH
Choline O sulfateMeSH
VidineMeSH
Choline O-sulfateMeSH
CholineMeSH
Hydroxide, cholineMeSH
Choline chlorideMeSH
O-Sulfate, cholineMeSH
Bitartrate, cholineMeSH
Chloride, cholineMeSH
Choline hydroxideMeSH
FagineMeSH
(2-Hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoic acidGenerator
Choline bitartrateMeSH
Predicted Properties
PropertyValueSource
Water Solubility11.2 g/LALOGPS
logP-2.3ALOGPS
logP-1.8ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.05 m³·mol⁻¹ChemAxon
Polarizability11.15 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H19NO7
IUPAC name(2-hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoate
InChI IdentifierInChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1
InChI KeyQWJSAWXRUVVRLH-UHFFFAOYSA-M
Isomeric SMILESC[N+](C)(C)CCO.OC(C(O)C([O-])=O)C(O)=O
Average Molecular Weight253.2497
Monoisotopic Molecular Weight253.116151967
Classification
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
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • 1,2-aminoalcohol
  • Alkanolamine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Primary alcohol
  • Organooxygen compound
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 151-153°DFC
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
Spectrum TypeDescriptionSplash Key
ChemSpider ID8374424
ChEMBL IDCHEMBL2105935
KEGG Compound IDNot Available
Pubchem Compound ID10198924
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40269
CRC / DFC (Dictionary of Food Compounds) IDBFT67-H:MHM07-L
EAFUS ID629
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1098501
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
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference