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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:13 UTC
Update Date2018-03-12 21:55:06 UTC
HMDB IDHMDB0029571
Secondary Accession Numbers
  • HMDB29571
Metabolite Identification
Common Name1,2-Dichloroethane
Description1,2-Dichloroethane is a solvent used in food processing.The chemical compound 1,2-dichloroethane, commonly known by its old name of ethylene dichloride (EDC), is a chlorinated hydrocarbon, mainly used to produce vinyl chloride monomer (VCM, chloroethene), the major precursor for PVC production. It is a colourless liquid with a chloroform-like odour. 1,2-Dichloroethane is also used generally as an intermediate for other organic chemical compounds, and as a solvent
Structure
Thumb
Synonyms
ValueSource
1,2-DCEChEBI
1,2-DichloraethanChEBI
alpha,beta-DichloroethaneChEBI
AethylenchloridChEBI
AethylendichloridChEBI
DCEChEBI
EDCChEBI
Ethane dichlorideChEBI
Ethylene chlorideChEBI
Ethylene dichlorideChEBI
Glycol dichlorideChEBI
a,b-DichloroethaneGenerator
α,β-dichloroethaneGenerator
-DichloroethaneHMDB
alpha,BetHMDB
EDC, jmafHMDB
Ethylene dichloride, bsi, isoHMDB
R 150HMDB
S-DichloroethaneHMDB
Ethylene dichloride, 14C-labeledMeSH
Ethylene dichloride, 14c2-labeledMeSH
Ethylene dichloride, 38CL-labeledMeSH
Ethylene dichloride, ion (1+)MeSH
Ethylene dichloride, 36CL-labeledMeSH
Chemical FormulaC2H4Cl2
Average Molecular Weight98.959
Monoisotopic Molecular Weight97.969005542
IUPAC Name1,2-dichloroethane
Traditional Nameethylene dichloride
CAS Registry Number107-06-2
SMILES
ClCCCl
InChI Identifier
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
InChI KeyWSLDOOZREJYCGB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Indirect biological role:

Environmental role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-35.3 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8.6 mg/mL at 25 °CNot Available
LogP1.48Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.94 g/LALOGPS
logP1.48ALOGPS
logP1.5ChemAxon
logS-1.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.66 m³·mol⁻¹ChemAxon
Polarizability8.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9000000000-9bbb890df5219b043356View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03fr-9000000000-19f59c151d600b711587View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9000000000-cbc052552f77ec2f97a6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9000000000-9bbb890df5219b043356View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03fr-9000000000-19f59c151d600b711587View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9000000000-cbc052552f77ec2f97a6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-9000000000-88cef94bf1846b5d34d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-b5b7e1770ab8a271c6d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-fd57772305c022d82985View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-ddbe80583756fee90161View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-cb22ed7a81fc38732cd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-9000000000-f0ecd965b1dda1f68452View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-9000000000-1fe65ee899de77eb1cbaView in MoNA
MSMass Spectrum (Electron Ionization)splash10-03di-9000000000-d96c34ebc6d42291a785View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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 IDDB03733
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000726
KNApSAcK IDNot Available
Chemspider ID13837650
KEGG Compound IDC06752
BioCyc ID12-DICHLOROETHANE
BiGG IDNot Available
Wikipedia Link1,2-Dichloroethane
METLIN IDNot Available
PubChem Compound11
PDB IDDCE
ChEBI ID27789
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. De Wildeman S, Neumann A, Diekert G, Verstraete W: Growth-substrate dependent dechlorination of 1,2-dichloroethane by a homoacetogenic bacterium. Biodegradation. 2003 Aug;14(4):241-7. [PubMed:12948054 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .