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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-31 04:43:19 UTC
Update Date2021-09-26 22:48:57 UTC
HMDB IDHMDB0242452
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1S,3R)-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid
Description(1S,3R)-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid, also known as cdcca compound or CL2CA, belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring. Based on a literature review very few articles have been published on (1S,3R)-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,3r)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,3R)-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
(1S,3R)-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylateGenerator
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropanecarboxylateHMDB
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acidHMDB
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid, calcium saltHMDB
3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acid, monosodium saltHMDB
CDCCA compoundHMDB
CL2CAHMDB
TDCCA compoundHMDB
cis-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acidHMDB
trans-3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropane carboxylic acidHMDB
Chemical FormulaC8H10Cl2O2
Average Molecular Weight209.07
Monoisotopic Molecular Weight208.005785
IUPAC Name3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
Traditional Name3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)C(C=C(Cl)Cl)C1C(O)=O
InChI Identifier
InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)
InChI KeyLLMLSUSAKZVFOA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCyclopropanecarboxylic acids and derivatives
Direct ParentCyclopropanecarboxylic acids
Alternative Parents
Substituents
  • Cyclopropanecarboxylic acid
  • Ketene acetal or derivatives
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Vinyl chloride
  • Vinyl halide
  • Haloalkene
  • Chloroalkene
  • Organochloride
  • Organohalogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID82761
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91658
PDB IDNot Available
ChEBI ID39308
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]