ContaminantDB: Acetic acid, 2-mercapto-, sodium salt (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:48:57 UTC

Update Date

2026-04-05 17:08:59 UTC

Accession Number

CHEM012048

Identification

Common Name

Acetic acid, 2-mercapto-, sodium salt (1:1)

Class

Small Molecule

Description

An organic sodium salt having thioglycolate(1-) as the counterion.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mercaptoacetic acid, sodium salt	ChEBI
Sodium 2-mercatoethanoate	ChEBI
Sodium 2-sulfanylacetate	ChEBI
Sodium mercaptoacetate	ChEBI
Sodium thioglycollate	ChEBI
Thioglycolate sodium	ChEBI
Thioglycollic acid, sodium salt	ChEBI
Mercaptoacetate, sodium salt	Generator
Sodium 2-mercatoethanoic acid	Generator
Sodium 2-sulfanylacetic acid	Generator
Sodium 2-sulphanylacetate	Generator
Sodium 2-sulphanylacetic acid	Generator
Sodium mercaptoacetic acid	Generator
Sodium thioglycollic acid	Generator
Thioglycolic acid sodium	Generator
Thioglycollate, sodium salt	Generator
Sodium thioglycolic acid	Generator
Sodium;2-sulfanylacetic acid	Generator
Sodium;2-sulphanylacetate	Generator
Sodium;2-sulphanylacetic acid	Generator
2-Mercaptoacetate	MeSH
2-Mercaptoacetate, bismuth (3+), sodium salt (3:1:3)	MeSH
2-Mercaptoacetate, calcium salt (1:1)	MeSH
2-Mercaptoacetate, calcium salt (2:1)	MeSH
2-Mercaptoacetate, calcium salt (2:1) salt, trihydrate	MeSH
2-Mercaptoacetate, monoammonium salt	MeSH
2-Mercaptoacetate, monopotassium salt	MeSH
2-Mercaptoacetate, monosodium salt	MeSH
2-Thioglycolic acid	MeSH
Ammonium thioglycolate	MeSH
Calcium thioglycolate	MeSH
Mercaptoacetic acid	MeSH
Sodium thioglycolate	MeSH
Thioglycolic acid	MeSH

Chemical Formula

C₂H₃NaO₂S

Average Molecular Mass

114.090 g/mol

Monoisotopic Mass

113.975 g/mol

CAS Registry Number

367-51-1

IUPAC Name

sodium 2-sulfanylacetate

Traditional Name

sodium thioglycolate

SMILES

[Na+].[O-]C(=O)CS

InChI Identifier

InChI=1S/C2H4O2S.Na/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1

InChI Key

GNBVPFITFYNRCN-UHFFFAOYSA-M

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
Organic alkali metal salt
Monocarboxylic acid or derivatives
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sodium salt (CHEBI:86481 )

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	34.9 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.0032	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	31.31 m³·mol⁻¹	ChemAxon
Polarizability	7.76 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9800000000-30e4ec87bf32f96aa54b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-9500000000-f02841278f11b8948784	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06dl-9000000000-99513d52a9416c0ebb49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-8e5a81b7da86b35a050b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-04e130883fe27f3d66e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03kc-9500000000-94033b302274cfa7efda	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

Thioglycolic acid

Chemspider ID

Not Available

ChEBI ID

86481

PubChem Compound ID

9710

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, 2-mercapto-, sodium salt (1:1) (CHEM012048)

Structure for CHEM012048: Acetic acid, 2-mercapto-, sodium salt (1:1)