ContaminantDB: CHOLINE BITARTRATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:09 UTC

Update Date

2016-11-09 01:09:28 UTC

Accession Number

CHEM005103

Identification

Common Name

CHOLINE BITARTRATE

Class

Small Molecule

Description

It is used as a food additive

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Choline bitartric acid	Generator
(2-Hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoic acid	Generator
2-Hydroxy-N,N,N-trimethylethanaminium	MeSH
Bitartrate, choline	MeSH
Choline chloride	MeSH
Chloride, choline	MeSH
Choline	MeSH
Choline citrate	MeSH
Fagine	MeSH
Choline hydroxide	MeSH
Choline O sulfate	MeSH
Bursine	MeSH
Choline bitartrate	MeSH
Choline O-sulfate	MeSH
Citrate, choline	MeSH
Hydroxide, choline	MeSH
O-Sulfate, choline	MeSH
Vidine	MeSH

Chemical Formula

C₉H₁₉NO₇

Average Molecular Mass

253.250 g/mol

Monoisotopic Mass

253.116 g/mol

CAS Registry Number

87-67-2

IUPAC Name

(2-hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoate

Traditional Name

choline 3-carboxy-2,3-dihydroxypropanoate

SMILES

C[N+](C)(C)CCO.OC(C(O)C([O-])=O)C(O)=O

InChI Identifier

InChI=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 Key

QWJSAWXRUVVRLH-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Cholines

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 Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.05 m³·mol⁻¹	ChemAxon
Polarizability	11.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positive	splash10-05g0-9300000000-ca1b0086d4882b00b395	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0040269

FooDB ID

FDB019987

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Choline

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10198924

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

CHOLINE BITARTRATE (CHEM005103)

Structure for CHEM005103: CHOLINE BITARTRATE