Mercaptoacetate
PubChem CID
5086465
Structure
Molecular Formula
Synonyms
- thioglycolate
- Mercaptoacetate
- sulfanylacetate
- 2-sulfanylacetate
- 2-Mercaptoacetate
Molecular Weight
91.11 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2004-09-16
- Modify:2025-01-18
Description
Thioglycolate(1-) is a monocarboxylic acid anion. It is functionally related to a glycolate. It is a conjugate base of a thioglycolic acid. It is a conjugate acid of a thioglycolate(2-).
Thioglycolate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Chemical Structure Depiction
COD records with this CID as component
2-sulfanylacetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CWERGRDVMFNCDR-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C(C(=O)[O-])S
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C2H3O2S-
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 2-mercaptoacetate
- 2-mercaptoacetate, bismuth (3+), sodium salt (3:1:3)
- 2-mercaptoacetate, calcium salt (1:1)
- 2-mercaptoacetate, calcium salt (2:1)
- 2-mercaptoacetate, calcium salt (2:1) salt, trihydrate
- 2-mercaptoacetate, monoammonium salt
- 2-mercaptoacetate, monopotassium salt
- 2-mercaptoacetate, monosodium salt
- 2-thioglycolic acid
- ammonium thioglycolate
- calcium thioglycolate
- mercaptoacetic acid
- sodium thioglycolate
- sodium thioglycollate
- thioglycolic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
91.11 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
90.98537551 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
90.98537551 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
41.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
5
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
37.4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CWERGRDVMFNCDR-UHFFFAOYSA-M
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Acetic acid, mercapto-, ion(1-)https://commonchemistry.cas.org/detail?cas_rn=513-66-6
- EPA DSSToxAcetic acid, mercapto-, ion(1-)https://comptox.epa.gov/dashboard/DTXSID301303319CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBIThioglycolate(1-)https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30066
- E. coli Metabolome Database (ECMDB)
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- Japan Chemical Substance Dictionary (Nikkaji)
- Rhea - Annotated Reactions DatabaseLICENSERhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.https://www.rhea-db.org/help/license-disclaimer
- SpectraBaseMercaptoacetate anionhttps://spectrabase.com/spectrum/4d9GfHu0FJw
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidatathioglycolate(1-)https://www.wikidata.org/wiki/Q27104109
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html2-mercaptoacetatehttps://www.ncbi.nlm.nih.gov/mesh/67017487
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392391967https://pubchem.ncbi.nlm.nih.gov/substance/392391967
CONTENTS