ContaminantDB: Thioglycolate

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:01:36 UTC

Update Date

2016-10-28 10:03:22 UTC

Accession Number

CHEM021177

Identification

Common Name

Thioglycolate

Class

Small Molecule

Description

Contaminant Sources

Cosmetic Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Mercaptoacetate	ChEBI
Thioglycolate	ChEBI
Thioglycollate	ChEBI
Mercaptoacetic acid	Generator
Thioglycolic acid	Generator
Thioglycollic acid	Generator
Thioglycolic acid(1-)	Generator
Sodium thioglycolate	MeSH
Sodium thioglycollate	MeSH
2-Mercaptoacetate, monosodium salt	MeSH
2-Mercaptoacetate, calcium salt (2:1)	MeSH
2-Mercaptoacetate	MeSH
2-Mercaptoacetate, monopotassium salt	MeSH
2-Thioglycolic acid	MeSH
Ammonium thioglycolate	MeSH
2-Mercaptoacetate, monoammonium salt	MeSH
2-Mercaptoacetate, bismuth (3+), sodium salt (3:1:3)	MeSH
2-Mercaptoacetate, calcium salt (1:1)	MeSH
Calcium thioglycolate	MeSH
2-Mercaptoacetate, calcium salt (2:1) salt, trihydrate	MeSH
2-Sulfanylacetic acid	Generator
2-Sulphanylacetate	Generator
2-Sulphanylacetic acid	Generator

Chemical Formula

C₂H₃O₂S

Average Molecular Mass

91.100 g/mol

Monoisotopic Mass

90.986 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-sulfanylacetate

Traditional Name

thioglycolate

SMILES

[O-]C(=O)CS

InChI Identifier

InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1

InChI Key

CWERGRDVMFNCDR-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
Monocarboxylic acid or derivatives
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid anion (CHEBI:30066 )
a small molecule (THIOGLYCOLATE )

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	32.3 g/L	ALOGPS
logP	0.18	ALOGPS
logP	0.0032	ChemAxon
logS	-0.53	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	splash10-0006-9000000000-8629f3753b1aca9b8c07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c7616ba270446c0179e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-96393bfa8cd83f79a1d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-9000000000-38c479317dea18a7f3fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-c827c12e0c071807d5d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9000000000-07feeb2c7878b47839ff	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

30066

PubChem Compound ID

5086465

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

Thioglycolate (CHEM021177)

Structure for CHEM021177: Thioglycolate