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Identification
NameEthylene Dichloride
Accession NumberDB03733  (EXPT01133)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII55163IJI47
CAS number107-06-2
WeightAverage: 98.959
Monoisotopic: 97.969005542
Chemical FormulaC2H4Cl2
InChI KeyInChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N
InChI
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
IUPAC Name
1,2-dichloroethane
SMILES
ClCCCl
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
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9861
Blood Brain Barrier+0.9723
Caco-2 permeable+0.7615
P-glycoprotein substrateNon-substrate0.8627
P-glycoprotein inhibitor INon-inhibitor0.9677
P-glycoprotein inhibitor IINon-inhibitor0.9323
Renal organic cation transporterNon-inhibitor0.7843
CYP450 2C9 substrateNon-substrate0.8134
CYP450 2D6 substrateNon-substrate0.7252
CYP450 3A4 substrateNon-substrate0.7395
CYP450 1A2 substrateNon-inhibitor0.7103
CYP450 2C9 inhibitorNon-inhibitor0.8725
CYP450 2D6 inhibitorNon-inhibitor0.9541
CYP450 2C19 inhibitorNon-inhibitor0.8067
CYP450 3A4 inhibitorNon-inhibitor0.9739
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8115
Ames testAMES toxic0.9103
CarcinogenicityCarcinogens 0.763
BiodegradationNot ready biodegradable0.7807
Rat acute toxicity2.8872 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8159
hERG inhibition (predictor II)Non-inhibitor0.9518
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-35.5 °CPhysProp
boiling point83.5 °CPhysProp
water solubility8600 mg/L (at 25 °C)HORVATH,AL ET AL. (1999)
logP1.48HANSCH,C ET AL. (1995)
logS-1.06ADME Research, USCD
Predicted Properties
PropertyValueSource
Water Solubility5.94 mg/mLALOGPS
logP1.48ALOGPS
logP1.5ChemAxon
logS-1.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.66 m3·mol-1ChemAxon
Polarizability8.5 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
MSMass Spectrum (Electron Ionization)splash10-03di-9000000000-d96c34ebc6d42291a785View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
Synthesis Reference

Bruce E. Kurtz, Anatoli Omelian, “Apparatus for the production of ethylene dichloride.” U.S. Patent US3941568, issued October, 1970.

US3941568
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Pseudomonas paucimobilis
Pharmacological action
unknown
General Function:
Haloalkane dehalogenase activity
Specific Function:
Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substrate specificity since not only monochloroalkanes (C3 to C10) but also dichloroalkanes (> C3), bromoalkanes, and chlorinated aliphatic alcohols were good substrates. Shows almost no activity with 1,2-d...
Gene Name:
linB
Uniprot ID:
P51698
Molecular Weight:
33107.275 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22