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Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1)

PubChem CID
23692299
Structure
Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1)_small.png
Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1)_3D_Structure.png
Molecular Formula
Synonyms
  • 63059-38-1
  • EINECS 263-816-8
  • DTXSID00886523
  • Acetic acid, 2-(((2-amino-2-oxoethyl)thio)thioxomethoxy)-, sodium salt (1:1)
  • Acetic acid, (((2-amino-2-oxoethyl)thio)thioxomethoxy)-, monosodium salt
Molecular Weight
231.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2008-02-05
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-(2-amino-2-oxoethyl)sulfanylcarbothioyloxyacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C5H7NO4S2.Na/c6-3(7)2-12-5(11)10-1-4(8)9;/h1-2H2,(H2,6,7)(H,8,9);/q;+1/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

LMPPEGFHFNPIRK-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C(C(=O)[O-])OC(=S)SCC(=O)N.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C5H6NNaO4S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

63059-38-1

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
231.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
230.96359430 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
230.96359430 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
150 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
211
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1): INACTIVE

7 Classification

7.1 ChemIDplus

7.2 NORMAN Suspect List Exchange Classification

7.3 EPA DSSTox Classification

7.4 EPA TSCA and CDR Classification

7.5 EPA Substance Registry Services Tree

8 Information Sources

  1. ChemIDplus
    Acetic acid, 2-(((2-amino-2-oxoethyl)thio)thioxomethoxy)-, sodium salt (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0063059381
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. EPA DSSTox
    Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1)
    https://comptox.epa.gov/dashboard/DTXSID00886523
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Sodium [[(2-amino-2-oxoethyl)thio]thioxomethoxy]acetate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.057.997
  5. Wikidata
    Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-, sodium salt (1:1)
    https://www.wikidata.org/wiki/Q82865374
  6. PubChem
  7. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  8. EPA Substance Registry Services
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