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Identification
Name1,3,5-Trichloro-Benzene
Accession NumberDB03836  (EXPT03027)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 181.447
Monoisotopic: 179.930033217
Chemical FormulaC6H3Cl3
InChI KeyXKEFYDZQGKAQCN-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassHalobenzenes
Direct parentChlorobenzenes
Alternative parentsAryl Chlorides; Polyamines; Organochlorides
Substituentsaryl chloride; aryl halide; polyamine; organochloride; organohalogen
Classification descriptionThis compound belongs to the chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9937
Blood Brain Barrier + 0.9842
Caco-2 permeable + 0.8796
P-glycoprotein substrate Non-substrate 0.846
P-glycoprotein inhibitor I Non-inhibitor 0.9825
P-glycoprotein inhibitor II Non-inhibitor 0.9927
Renal organic cation transporter Non-inhibitor 0.8549
CYP450 2C9 substrate Non-substrate 0.837
CYP450 2D6 substrate Non-substrate 0.817
CYP450 3A4 substrate Non-substrate 0.7476
CYP450 1A2 substrate Inhibitor 0.6741
CYP450 2C9 substrate Non-inhibitor 0.8272
CYP450 2D6 substrate Non-inhibitor 0.9473
CYP450 2C19 substrate Non-inhibitor 0.5618
CYP450 3A4 substrate Non-inhibitor 0.9326
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7281
Ames test Non AMES toxic 0.9459
Carcinogenicity Non-carcinogens 0.5109
Biodegradation Not ready biodegradable 0.834
Rat acute toxicity 2.1040 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9158
hERG inhibition (predictor II) Non-inhibitor 0.9515
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.10e-02 g/lALOGPS
logP4.08ALOGPS
logP3.79ChemAxon
logS-3.8ALOGPS
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count0ChemAxon
refractivity40.47ChemAxon
polarizability15.54ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound7950
PubChem Substance46508462
ChEBI49916
ChEMBL
HETTCZ
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Camphor 5-monooxygenase

Kind: protein

Organism: Pseudomonas putida

Pharmacological action: unknown

Components

Name UniProt ID Details
Camphor 5-monooxygenase P00183 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22