ContaminantDB: Acetic acid, mercapto-, monoammonium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:00:42 UTC

Update Date

2016-11-09 01:14:38 UTC

Accession Number

CHEM012715

Identification

Common Name

Acetic acid, mercapto-, monoammonium salt

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
AMMONIUM thioglycolic acid	Generator
2-Mercaptoacetate, calcium salt (2:1) salt, trihydrate	MeSH
2-Mercaptoacetate, monopotassium salt	MeSH
2-Mercaptoacetate, monosodium salt	MeSH
Calcium thioglycolate	MeSH
2-Mercaptoacetate, monoammonium salt	MeSH
2-Mercaptoacetate, bismuth (3+), sodium salt (3:1:3)	MeSH
Mercaptoacetic acid	MeSH
2-Mercaptoacetate	MeSH
2-Mercaptoacetate, calcium salt (1:1)	MeSH
Sodium thioglycollate	MeSH
2-Thioglycolic acid	MeSH
Sodium thioglycolate	MeSH
2-Mercaptoacetate, calcium salt (2:1)	MeSH
Thioglycolic acid	MeSH
Ammonium thioglycolate	MeSH

Chemical Formula

C₂H₇NO₂S

Average Molecular Mass

109.140 g/mol

Monoisotopic Mass

109.020 g/mol

CAS Registry Number

5421-46-5

IUPAC Name

2-sulfanylacetic acid amine

Traditional Name

thioglycolic acid amine

SMILES

N.OC(=O)CS

InChI Identifier

InChI=1S/C2H4O2S.H3N/c3-2(4)1-5;/h5H,1H2,(H,3,4);1H3

InChI Key

ZZTCCAPMZLDHFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

alpha-Mercaptocarboxylic acids

Alternative Parents

Substituents

2-mercaptocarboxylic acid
Carboxylic acid salt
Monocarboxylic acid or derivatives
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen compound
Carbonyl group
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	22.6 g/L	ALOGPS
logP	0.09	ALOGPS
logP	0.0032	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	20.47 m³·mol⁻¹	ChemAxon
Polarizability	8.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-df50415f219fb850f482	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-df50415f219fb850f482	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-df50415f219fb850f482	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-014afedd22c20457bee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-014afedd22c20457bee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-014afedd22c20457bee7	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

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

21534

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

Acetic acid, mercapto-, monoammonium salt (CHEM012715)

Structure for CHEM012715: Acetic acid, mercapto-, monoammonium salt