Record Information
Version1.0
Creation Date2016-05-25 02:36:21 UTC
Update Date2016-10-28 10:01:33 UTC
Accession NumberCHEM020947
Identification
Common Name(E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid
ClassSmall Molecule
Description
Contaminant Sources
  • Disinfection Byproducts
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(e)-2-Chloro-3-(dichloromethyl)-4-oxobutenoateGenerator
e-MXMeSH
2-Chloro-3-(dichloromethyl)-4-oxobutenoic acidMeSH
(2E)-2,4,4-Trichloro-3-formylbut-2-enoateGenerator
Chemical FormulaC5H3Cl3O3
Average Molecular Mass217.430 g/mol
Monoisotopic Mass215.915 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E)-2,4,4-trichloro-3-formylbut-2-enoic acid
Traditional Name(2E)-2,4,4-trichloro-3-formylbut-2-enoic acid
SMILESOC(=O)C(\Cl)=C(\C=O)C(Cl)Cl
InChI IdentifierInChI=1S/C5H3Cl3O3/c6-3(5(10)11)2(1-9)4(7)8/h1,4H,(H,10,11)/b3-2+
InChI KeyBYYQBAWEAGLGPF-NSCUHMNNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHalogenated fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Halogenated fatty acid
  • Unsaturated fatty acid
  • Alpha,beta-unsaturated aldehyde
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Enal
  • Vinylogous halide
  • Chloroalkene
  • Carboxylic acid derivative
  • Carboxylic acid
  • Haloalkene
  • Vinyl halide
  • Monocarboxylic acid or derivatives
  • Vinyl chloride
  • Alkyl chloride
  • Carbonyl group
  • Aldehyde
  • Alkyl halide
  • Organic oxygen compound
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.38 g/LALOGPS
logP1.64ALOGPS
logP1.33ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)2.15ChemAxon
pKa (Strongest Basic)-8.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.71 m³·mol⁻¹ChemAxon
Polarizability16.12 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0790000000-aaac07286389a0bed110Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-7490000000-3767f8828ba1c48691a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-044b39d4d2b45657c82fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-1790000000-3896b2bebc3d13810efbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-1790000000-7156d22eef6ec2f6b354Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-6900000000-7e95eeb0a8dd6fcc97e1Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3034383
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available