1,3,5-trichlorobenzene
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Identification
- Generic Name
- 1,3,5-trichlorobenzene
- DrugBank Accession Number
- DB03836
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 181.447
Monoisotopic: 179.930033217 - Chemical Formula
- C6H3Cl3
- Synonyms
- 1,3,5-trichloro-benzene
- s-trichlorobenzene
- sym-trichlorobenzene
- External IDs
- NSC-4389
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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 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
- Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Hydrocarbon derivative / Organochloride / Organohalogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- trichlorobenzene (CHEBI:49916)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2HS4M0BX3C
- CAS number
- 108-70-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 7950
- PubChem Substance
- 46508462
- ChemSpider
- 7662
- ChEBI
- 49916
- ChEMBL
- CHEMBL44228
- ZINC
- ZINC000000391973
- PDBe Ligand
- TCZ
- Wikipedia
- 1,3,5-Trichlorobenzene
- PDB Entries
- 1j51
Clinical Trials
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
Property Value Source Water Solubility 0.031 mg/mL ALOGPS logP 4.08 ALOGPS logP 3.79 Chemaxon logS -3.8 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.47 m3·mol-1 Chemaxon Polarizability 15.54 Å3 Chemaxon Number of Rings 1 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 + 0.9937 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 inhibitor Non-inhibitor 0.8272 CYP450 2D6 inhibitor Non-inhibitor 0.9473 CYP450 2C19 inhibitor Non-inhibitor 0.5618 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-001i-1900000000-0a270571872ea9fda5ca Mass Spectrum (Electron Ionization) MS splash10-001i-3900000000-acbc82a9d9a273eb50d0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets

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1. DetailsCamphor 5-monooxygenase
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52