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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:10 UTC
Update Date2023-02-21 17:24:03 UTC
HMDB IDHMDB0034232
Secondary Accession Numbers
  • HMDB34232
Metabolite Identification
Common Name(Chloromethyl)oxirane
Description(Chloromethyl)oxirane, also known as alpha-epichlorohydrin or 1-chloro-2,3-epoxypropane, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Based on a literature review a significant number of articles have been published on (Chloromethyl)oxirane.
Structure
Thumb
Synonyms
Chemical FormulaC3H5ClO
Average Molecular Weight92.524
Monoisotopic Molecular Weight92.002892489
IUPAC Name2-(chloromethyl)oxirane
Traditional Nameepichlorohydrin
CAS Registry Number106-89-8
SMILES
ClCC1CO1
InChI Identifier
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
InChI KeyBRLQWZUYTZBJKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-57.2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility65.9 mg/mL at 25 °CNot Available
LogP0.45Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012543
KNApSAcK IDNot Available
Chemspider ID13837112
KEGG Compound IDC14449
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEpichlorohydrin
METLIN IDNot Available
PubChem Compound7835
PDB IDNot Available
ChEBI ID37144
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. Cizmarikova R, Racanska E, Misikova E, Greksakova O: [Preparation and anticonvulsant activity of new potential beta-adrenoreceptor blockers]. Ceska Slov Farm. 1998 Sep;47(5):220-4. [PubMed:9818476 ]
  2. Ensign SA: Aliphatic and chlorinated alkenes and epoxides as inducers of alkene monooxygenase and epoxidase activities in Xanthobacter strain Py2. Appl Environ Microbiol. 1996 Jan;62(1):61-6. [PubMed:8572713 ]
  3. Bao YT, Loeppky RN: Blocking nitrosamine formation with polymers. Chem Res Toxicol. 1991 May-Jun;4(3):382-9. [PubMed:1912324 ]
  4. Small FJ, Tilley JK, Ensign SA: Characterization of a new pathway for epichlorohydrin degradation by whole cells of xanthobacter strain py2. Appl Environ Microbiol. 1995 Apr;61(4):1507-13. [PubMed:16535000 ]
  5. Getautis V, Daskeviciene M, Malinauskas T, Stanisauskaite A, Stumbraite J: An efficient scalable synthesis of 2,3-epoxypropyl phenylhydrazones. Molecules. 2006 Jan 31;11(1):64-71. [PubMed:17962747 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .