EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:38428 - 3-chloromuconic acid

ChEBI IDCHEBI:38428
ChEBI Name3-chloromuconic acid
Stars
DefinitionA monochloromuconic acid carrying a chloro group at position 3.
Last Modified2 February 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC6H5ClO4
Net Charge0
Average Mass176.555
Monoisotopic Mass175.98764
SMILES[H]C(=CC(Cl)=C([H])C(=O)O)C(=O)O
InChIInChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)
InChIKeyICMVYBXQDUXEEE-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-chloromuconic acid (CHEBI:38428) is a monochloromuconic acid (CHEBI:38429)
Incoming Relation(s)
(E,E)-3-chloromuconic acid (CHEBI:38432) is a 3-chloromuconic acid (CHEBI:38428)
(Z,Z)-3-chloromuconic acid (CHEBI:38435) is a 3-chloromuconic acid (CHEBI:38428)
3-chloro-cis,cis-muconic acid (CHEBI:1472) is a 3-chloromuconic acid (CHEBI:38428)
3-chloro-trans,trans-muconic acid (CHEBI:38433) is a 3-chloromuconic acid (CHEBI:38428)
IUPAC Name 
3-chlorohexa-2,4-dienedioic acid
Synonym  Source
3-chloro-2,4-hexadienedioic acidChemIDplus
Registry NumbersSources
CAS:20665-95-6ChemIDplus