ContaminantDB: Perfluorinated alkylthio betaine (generic)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:50:22 UTC

Update Date

2016-11-09 01:13:50 UTC

Accession Number

CHEM008682

Identification

Common Name

Perfluorinated alkylthio betaine (generic)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cystdane	Kegg
2-(Trimethylazaniumyl)acetic acid hydrochloride	Generator
Betaine orphan brand	MeSH
C.B.B.	MeSH
scorbo-Bétaïne	MeSH
AcidinPepsin	MeSH
Betaine hydrochloride	MeSH
Stea-16	MeSH
Boizot brand OF betaine aspartate	MeSH
Glycine betaine	MeSH
Hepastyl	MeSH
Logeais brand OF betaine cyclobutyrate	MeSH
Novobetaine	MeSH
Scorbobétaïne	MeSH
Hydrochloride, betaine	MeSH
Orphan brand OF betaine	MeSH
scorbo Bétaïne	MeSH
Byk brand OF betaine phosphate	MeSH
Citrate de bétaïne upsa	MeSH
Cystadane	MeSH
Fournier brand OF betaine ascorbate and hydrate	MeSH
Stea16	MeSH
Betaine, glycine	MeSH
UPSA brand OF betaine citrate	MeSH
Acidin pepsin	MeSH
Betaine	MeSH
Oxyneurine	MeSH
Acidin-pepsin	MeSH
Beaufour brand OF betaine citrate	MeSH
Citrate de bétaïne beaufour	MeSH
Lycine	MeSH
Stea 16	MeSH

Chemical Formula

C₅H₁₂ClNO₂

Average Molecular Mass

153.610 g/mol

Monoisotopic Mass

153.056 g/mol

CAS Registry Number

P-10-0405

IUPAC Name

2-(trimethylazaniumyl)acetate hydrochloride

Traditional Name

Bet hydrochloride

SMILES

Cl.C[N+](C)(C)CC([O-])=O

InChI Identifier

InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H

InChI Key

HOPSCVCBEOCPJZ-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Quaternary ammonium salt
Tetraalkylammonium salt
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

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	1.86 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.82 m³·mol⁻¹	ChemAxon
Polarizability	12.11 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

Not Available

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

DBSALT001448

HMDB ID

Not Available

FooDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11545

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

Perfluorinated alkylthio betaine (generic) (CHEM008682)

Structure for CHEM008682: Perfluorinated alkylthio betaine (generic)