NAV

1,2-dichlorobenzene

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
1,2-dichlorobenzene
DrugBank Accession Number
DB13963
Background

1,2-Dichlorobenzene, also named ortho-dichlorobenzene, is an organic compound. It is a non-polar colorless liquid that is miscible in most organic solvents. This derivative of benzene differs from the parent compound by the presence of two adjacent chlorine atoms. 1,2-dichlorobenzene is used as a precursor for agrochemicals, as a solvent for fullerenes, as an insecticide and as an agent to remove carbon-based contamination from metal.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 147.002
Monoisotopic: 145.969005542
Chemical Formula
C6H4Cl2
Synonyms
  • 2-Dichlorobenzene
  • o-dichlorbenzene
  • o-Dichlorbenzol
  • o-Dichlorobenzene
  • ODB
  • ODCB
  • ortho-Dichlorobenzene
  • Orthodichlorobenzene
  • orthodichlorobenzol
External IDs
  • AI3-00053
  • CCRIS 1360
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6PJ93I88XL
CAS number
95-50-1
InChI Key
RFFLAFLAYFXFSW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
IUPAC Name
1,2-dichlorobenzene
SMILES
ClC1=C(Cl)C=CC=C1

References

General References
Not Available
KEGG Compound
C14328
ChemSpider
13837988
ChEBI
35290
ChEMBL
CHEMBL298461
ZINC
ZINC000000388506
PDBe Ligand
YAN
Wikipedia
1,2-Dichlorobenzene
PDB Entries
2oty

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 mg/mLALOGPS
logP3.45ALOGPS
logP3.18Chemaxon
logS-3ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity35.67 m3·mol-1Chemaxon
Polarizability13.14 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Mass Spectrum (Electron Ionization)MSsplash10-0002-2900000000-6f733f1aa31b3d6188f1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-08bf865968e9485fe994
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-edd43558b4f9d8b3f355
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-b69b5f6ac24ad3ae46c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-25caa44a8b416f78ad56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9800000000-a6a47ce74c5a019ad551
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-5900000000-3442dc9a77a071ca28c6
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-107.1229366
predicted
DarkChem Lite v0.1.0
[M-H]-107.0254366
predicted
DarkChem Lite v0.1.0
[M-H]-123.065186
predicted
DeepCCS 1.0 (2019)
[M+H]+125.454605
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.0843
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 2E1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Substrate
General Function
Steroid hydroxylase activity
Specific Function
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic ...
Gene Name
CYP2E1
Uniprot ID
P05181
Uniprot Name
Cytochrome P450 2E1
Molecular Weight
56848.42 Da
References
  1. Bogaards JJ, van Ommen B, Wolf CR, van Bladeren PJ: Human cytochrome P450 enzyme selectivities in the oxidation of chlorinated benzenes. Toxicol Appl Pharmacol. 1995 May;132(1):44-52. [Article]
  2. Nedelcheva V, Gut I, Soucek P, Frantik E: Cytochrome P450 catalyzed oxidation of monochlorobenzene, 1,2- and 1,4-dichlorobenzene in rat, mouse, and human liver microsomes. Chem Biol Interact. 1998 Aug 14;115(1):53-70. [Article]

Drug created at January 17, 2018 17:48 / Updated at June 12, 2020 16:53