Showing Compound Choline chloride (FDB000711)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2018-05-29 00:30:08 UTC

Primary ID

FDB000711

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Choline chloride

Description

Choline chloride, also known as bilineurin chloride or biocolina, belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation. Choline chloride is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

67-48-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2-Hydroxyethyl)trimethylammonium chloride	ChEBI
(b-Hydroxyethyl)trimethylammonium chloride	Generator
(beta-Hydroxyethyl)trimethylammonium chloride	ChEBI
(Β-hydroxyethyl)trimethylammonium chloride	Generator
(β-hydroxyethyl)trimethylammonium chloride	biospider
2-(trimethyl-β-Hydroxyethyl)trimethylammonium chloride	biospider
2-Hydroxy-N,N,N,-trimethylethanaminium chloride	ChEBI
2-Hydroxy-N,N,N-trimethylammonium chloride	biospider
2-Hydroxy-N,N,N-trimethylethanaminium	MeSH
2-Hydroxy-N,N,N-trimethylethanaminium chloride	biospider

Showing 1 to 10 of 45 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.45 g/L	ALOGPS
logP	-4	ALOGPS
logP	-4.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.19 m³·mol⁻¹	ChemAxon
Polarizability	12.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H14ClNO

IUPAC name

(2-hydroxyethyl)trimethylazanium chloride

InChI Identifier

InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1

InChI Key

SGMZJAMFUVOLNK-UHFFFAOYSA-M

Isomeric SMILES

[Cl-].C[N+](C)(C)CCO

Average Molecular Weight

139.624

Monoisotopic Molecular Weight

139.076391782

Classification

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
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 Framework

Aliphatic acyclic compounds

External Descriptors

chloride salt (CHEBI:133341 )
quaternary ammonium salt (CHEBI:133341 )

Ontology

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 43.01%; H 10.11%; Cl 25.39%; N 10.03%; O 11.46%	DFC
Melting Point	302-303 oC (Chloride salt)
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Choline chloride, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ab9-6900000000-b8ca467226de252852cf	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-8874de5148aca4d047fc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00du-4900000000-95cc5e5bb585cf1f6c92	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-8900000000-6f4987e8e48b063ffb68	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-9da59579bff9834322d1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0570-5900000000-1ef34bebbd29541214a9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9100000000-acbccf691e21dcbabc6a	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

522265

Pubchem Substance ID

Not Available

ChEBI ID

133341

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29558

CRC / DFC (Dictionary of Food Compounds) ID

BFT67-H:BFT69-J

EAFUS ID

630

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Choline_chloride

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Choline chloride (FDB000711)

Structure for FDB000711 (Choline chloride)