1,3,5-Trichloro-Benzene

Identification

Name
1,3,5-Trichloro-Benzene
Accession Number
DB03836  (EXPT03027)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-4389
Categories
Not Available
UNII
2HS4M0BX3C
CAS number
Not Available
Weight
Average: 181.447
Monoisotopic: 179.930033217
Chemical Formula
C6H3Cl3
InChI Key
XKEFYDZQGKAQCN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
IUPAC Name
1,3,5-trichlorobenzene
SMILES
ClC1=CC(Cl)=CC(Cl)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCamphor 5-monooxygenaseNot AvailablePseudomonas putida
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

General References
Not Available
External Links
PubChem Compound
7950
PubChem Substance
46508462
ChemSpider
7662
ChEBI
49916
ChEMBL
CHEMBL44228
HET
TCZ
PDB Entries
1j51

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.031 mg/mLALOGPS
logP4.08ALOGPS
logP3.79ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.47 m3·mol-1ChemAxon
Polarizability15.54 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9937
Blood Brain Barrier+0.9842
Caco-2 permeable+0.8796
P-glycoprotein substrateNon-substrate0.846
P-glycoprotein inhibitor INon-inhibitor0.9825
P-glycoprotein inhibitor IINon-inhibitor0.9927
Renal organic cation transporterNon-inhibitor0.8549
CYP450 2C9 substrateNon-substrate0.837
CYP450 2D6 substrateNon-substrate0.817
CYP450 3A4 substrateNon-substrate0.7476
CYP450 1A2 substrateInhibitor0.6741
CYP450 2C9 inhibitorNon-inhibitor0.8272
CYP450 2D6 inhibitorNon-inhibitor0.9473
CYP450 2C19 inhibitorNon-inhibitor0.5618
CYP450 3A4 inhibitorNon-inhibitor0.9326
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7281
Ames testNon AMES toxic0.9459
CarcinogenicityNon-carcinogens0.5109
BiodegradationNot ready biodegradable0.834
Rat acute toxicity2.1040 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9158
hERG inhibition (predictor II)Non-inhibitor0.9515
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
GC-MS Spectrum - EI-BGC-MSsplash10-001i-1900000000-0a270571872ea9fda5ca
Mass Spectrum (Electron Ionization)MSsplash10-001i-3900000000-acbc82a9d9a273eb50d0
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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Chlorobenzenes
Alternative Parents
Aryl chlorides / Organochlorides / Hydrocarbon derivatives
Substituents
Chlorobenzene / Aryl halide / Aryl chloride / Hydrocarbon derivative / Organochloride / Organohalogen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
trichlorobenzene (CHEBI:49916)

Targets

Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Involved in a camphor oxidation system.
Gene Name
camC
Uniprot ID
P00183
Uniprot Name
Camphor 5-monooxygenase
Molecular Weight
46668.8 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 December 01, 2017 15:19