Identification
- Generic Name
- Ethylene Dichloride
- DrugBank Accession Number
- DB03733
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Ethylene Dichloride (DB03733)
- Weight
- Average: 98.959
Monoisotopic: 97.969005542 - Chemical Formula
- C2H4Cl2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHaloalkane dehalogenase Not Available Pseudomonas 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Hydrocarbon derivative / Organochloride
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- chloroethanes (CHEBI:27789) / a small molecule (12-DICHLOROETHANE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 55163IJI47
- CAS number
- 107-06-2
- InChI Key
- WSLDOOZREJYCGB-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
- IUPAC Name
- 1,2-dichloroethane
- SMILES
- ClCCCl
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
- ZINC
- ZINC000008220695
- PDBe Ligand
- DCE
- PDB Entries
- 1aph / 1bph / 1cph / 1dph / 1g5f / 2dhc / 2o2h
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -35.5 °C PhysProp boiling point (°C) 83.5 °C PhysProp water solubility 8600 mg/L (at 25 °C) HORVATH,AL ET AL. (1999) logP 1.48 HANSCH,C ET AL. (1995) logS -1.06 ADME Research, USCD - Predicted Properties
Property Value Source Water Solubility 5.94 mg/mL ALOGPS logP 1.48 ALOGPS logP 1.5 Chemaxon logS -1.2 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 20.66 m3·mol-1 Chemaxon Polarizability 8.5 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9861 Blood Brain Barrier + 0.9723 Caco-2 permeable + 0.7615 P-glycoprotein substrate Non-substrate 0.8627 P-glycoprotein inhibitor I Non-inhibitor 0.9677 P-glycoprotein inhibitor II Non-inhibitor 0.9323 Renal organic cation transporter Non-inhibitor 0.7843 CYP450 2C9 substrate Non-substrate 0.8134 CYP450 2D6 substrate Non-substrate 0.7252 CYP450 3A4 substrate Non-substrate 0.7395 CYP450 1A2 substrate Non-inhibitor 0.7103 CYP450 2C9 inhibitor Non-inhibitor 0.8725 CYP450 2D6 inhibitor Non-inhibitor 0.9541 CYP450 2C19 inhibitor Non-inhibitor 0.8067 CYP450 3A4 inhibitor Non-inhibitor 0.9739 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8115 Ames test AMES toxic 0.9103 Carcinogenicity Carcinogens 0.763 Biodegradation Not ready biodegradable 0.7807 Rat acute toxicity 2.8872 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8159 hERG inhibition (predictor II) Non-inhibitor 0.9518
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 88.4471556 predictedDarkChem Lite v0.1.0 [M-H]- 88.4202556 predictedDarkChem Lite v0.1.0 [M-H]- 120.27462 predictedDeepCCS 1.0 (2019) [M+H]+ 122.17003 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.84148 predictedDeepCCS 1.0 (2019)
Targets
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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52