Ethylene Dichloride

Identification

Name
Ethylene Dichloride
Accession Number
DB03733  (EXPT01133)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
55163IJI47
CAS number
107-06-2
Weight
Average: 98.959
Monoisotopic: 97.969005542
Chemical Formula
C2H4Cl2
InChI Key
WSLDOOZREJYCGB-UHFFFAOYSA-N
InChI
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
IUPAC Name
1,2-dichloroethane
SMILES
ClCCCl

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHaloalkane dehalogenaseNot AvailablePseudomonas paucimobilis
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not 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 References
Not Available
External Links
Human Metabolome Database
HMDB0029571
KEGG Compound
C06752
PubChem Compound
11
PubChem Substance
46504791
ChemSpider
13837650
ChEBI
27789
ChEMBL
CHEMBL16370
HET
DCE
PDB Entries
1aph / 1bph / 1cph / 1dph / 1g5f / 2dhc / 2o2h / 3g4r

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-35.5 °CPhysProp
boiling point (°C)83.5 °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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-03di-9000000000-9bbb890df5219b043356
GC-MS Spectrum - EI-BGC-MSsplash10-03fr-9000000000-19f59c151d600b711587
GC-MS Spectrum - EI-BGC-MSsplash10-03dj-9000000000-cbc052552f77ec2f97a6
Mass Spectrum (Electron Ionization)MSsplash10-03di-9000000000-d96c34ebc6d42291a785
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Organochlorides
Sub Class
Not Available
Direct Parent
Organochlorides
Alternative Parents
Hydrocarbon derivatives / Alkyl chlorides
Substituents
Hydrocarbon derivative / Organochloride / Alkyl halide / Alkyl chloride / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
chloroethanes (CHEBI:27789) / a small molecule (12-DICHLOROETHANE)

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 substr...
Gene Name
linB
Uniprot ID
P51698
Uniprot Name
Haloalkane dehalogenase
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]

Drug created on June 13, 2005 07:24 / Updated on July 02, 2018 18:06