2,5-dichloro-cis,cis-muconate (CHEM041880)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:06 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041880
Identification
Common Name2,5-dichloro-cis,cis-muconate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2E,4E)-2,5-DichloromuconateChEBI
2,5-Dichloro-cis,cis-muconateChEBI
(2E,4E)-2,5-Dichloromuconic acidGenerator
2,5-Dichloro-cis,cis-muconic acidGenerator
2,5-Dichloro-cis,cis-muconic acid(2-)Generator
Chemical FormulaC6H2Cl2O4
Average Molecular Mass208.980 g/mol
Monoisotopic Mass207.934 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E,4E)-2,5-dichlorohexa-2,4-dienedioate
Traditional Name2,5-dichloro-cis,cis-muconate
SMILES[H]\C(\C(\[H])=C(\Cl)C([O-])=O)=C(/Cl)C([O-])=O
InChI IdentifierInChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+
InChI KeyHECLTTZJJYETPR-ZPUQHVIOSA-L
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Halogenated fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Chloroalkene
  • Haloalkene
  • Carboxylic acid
  • Vinyl halide
  • Vinyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.51 g/LALOGPS
logP2.04ALOGPS
logP1.26ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.18 m³·mol⁻¹ChemAxon
Polarizability16.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304045
FooDB IDFDB030304
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7822066
ChEBI ID19375
PubChem Compound ID9543093
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available