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3-Chloro-cis,cis-muconate

PubChem CID
5459973
Structure
3-Chloro-cis,cis-muconate_small.png
3-Chloro-cis,cis-muconate_3D_Structure.png
Molecular Formula
Synonyms
  • 3-chloro-cis,cis-muconate
  • (2E,4Z)-3-chlorohexa-2,4-dienedioate
  • 3-chloro-cis,cis-muconate(2-)
  • CHEBI:17589
  • Q27102469
Molecular Weight
174.54 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2004-09-16
  • Modify:
    2025-01-11
Description
3-chloro-cis,cis-muconate(2-) is a chlorocarboxylic acid anion. It is functionally related to a cis,cis-muconate. It is a conjugate base of a 3-chloro-cis,cis-muconic acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Chloro-cis,cis-muconate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E,4Z)-3-chlorohexa-2,4-dienedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ICMVYBXQDUXEEE-BXTBVDPRSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H3ClO4-2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Nikkaji Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 3-chloro-cis,cis-muconate
  • 3-chloro-muconate

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
174.54 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
173.9719863 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
173.9719863 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
80.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-2
Reference
Computed by PubChem
Property Name
Complexity
Property Value
218
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
2
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)

5 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 Biochemical Reactions

6.2 Transformations

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Interactions and Pathways

8.1 Pathways

9 Classification

9.1 MeSH Tree

9.2 ChEBI Ontology

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. 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/
    3-Chloro-cis,cis-muconate
  4. Rhea - Annotated Reactions Database
    LICENSE
    Rhea 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
  5. Wikidata
    3-chloro-cis,cis-muconate(2-)
    https://www.wikidata.org/wiki/Q27102469
  6. PubChem
  7. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS