(2Z,4Z)-2,3-dichloromuconic acid (PAMDB100035)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100035
Identification
Name: (2Z,4Z)-2,3-dichloromuconic acid
Description:A 2,3-dichloromuconic acid in which both double bonds have Z geochemistry.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C6H4Cl2O4
Average Molecular Weight: 211
Monoisotopic Molecular Weight: 209.949
InChI Key: SOSGLWHQVQUMLM-NWJCXACMSA-N
InChI:InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b2-1-,5-3-
CAS number: Not Available
IUPAC Name:(2Z,4Z)-2,3-dichlohexa-2,4-diendioic acid
Traditional IUPAC Name: Not Available
SMILES:C(\C(O)=O)=C\C(=C(\Cl)/C(=O)O)\Cl
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Medium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Halogenated fatty acid
  • Dicarboxylic acid or derivatives
  • Unsaturated fatty acid
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Vinylogous halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Vinyl halide
  • Organic oxide
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass210.9961ChemAxon
logP1.4010ChemAxon
H-bond acceptors4ChemAxon
H-bond donors2ChemAxon
Rotatable bonds3ChemAxon
PSA74.6000ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity43.1436ChemAxon
Atoms16ChemAxon
Rings0ChemAxon
Heavy atoms12ChemAxon
Hydrogen atoms4ChemAxon
Heteroatoms6ChemAxon
N/O atoms4ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms2ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds2ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds2ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • van der Meer JR, Eggen RI, Zehnder AJ, de Vos WM. Sequence analysis of the Pseudomonas sp. strain P51 tcb gene cluster, which encodes metabolism of chlorinated catechols: evidence for specialization of catechol 1,2-dioxygenases for chlorinated substrates. J Bacteriol. 1991 Apr;173(8):2425-34. Pubmed: 2013566
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links: Not Available