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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:13 UTC
Update Date2022-03-07 02:52:12 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
Data?1582753437
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-labeledHMDB
Ethylene dichloride, 14c2-labeledHMDB
Ethylene dichloride, 38CL-labeledHMDB
Ethylene dichloride, ion (1+)HMDB
Ethylene dichloride, 36CL-labeledHMDB
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
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides 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
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-35.3 °CNot Available
Boiling Point83.00 to 84.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8.6 mg/mL at 25 °CNot Available
LogP1.48Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.1730932474
DeepCCS[M-H]-120.27530932474
DeepCCS[M-2H]-155.60730932474
DeepCCS[M+Na]+129.84130932474
AllCCS[M+H]+123.932859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+128.032859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-154.332859911
AllCCS[M+Na-2H]-161.132859911
AllCCS[M+HCOO]-168.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DichloroethaneClCCCl1048.2Standard polar33892256
1,2-DichloroethaneClCCCl614.0Standard non polar33892256
1,2-DichloroethaneClCCCl618.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)splash10-03di-9000000000-9bbb890df5219b0433562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)splash10-03fr-9000000000-19f59c151d600b7115872017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)splash10-03dj-9000000000-cbc052552f77ec2f97a62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)splash10-03di-9000000000-9bbb890df5219b0433562018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)splash10-03fr-9000000000-19f59c151d600b7115872018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)splash10-03dj-9000000000-cbc052552f77ec2f97a62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dichloroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-9000000000-88cef94bf1846b5d34d92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dichloroethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-9000000000-d96c34ebc6d42291a7852014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Positive-QTOFsplash10-0002-9000000000-b5b7e1770ab8a271c6d62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Positive-QTOFsplash10-0002-9000000000-fd57772305c022d829852016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Positive-QTOFsplash10-03di-9000000000-ddbe80583756fee901612016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Negative-QTOFsplash10-0002-9000000000-cb22ed7a81fc38732cd62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Negative-QTOFsplash10-03dj-9000000000-f0ecd965b1dda1f684522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Negative-QTOFsplash10-03dj-9000000000-1fe65ee899de77eb1cba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Positive-QTOFsplash10-03di-9000000000-49da63999fce36878c512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Positive-QTOFsplash10-03di-9000000000-49da63999fce36878c512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Positive-QTOFsplash10-03di-9000000000-49da63999fce36878c512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Negative-QTOFsplash10-0002-9000000000-ca3fe037ee604d0d2b722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Negative-QTOFsplash10-001i-9000000000-104d63097edfa448f7a82021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1145471
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.. .