Toluene
Identification
- Generic Name
- Toluene
- DrugBank Accession Number
- DB11558
- Background
Toluene is a colorless, liquid that is immiscible in water. It is a mono-substituted benzene derivative used in veterinary medicine as a treatment for various parasites in dogs and cats.
- Type
- Small Molecule
- Groups
- Vet approved
- Structure
- Weight
- Average: 92.1384
Monoisotopic: 92.062600256 - Chemical Formula
- C7H8
- Synonyms
- Not Available
- External IDs
- NSC-406333
Pharmacology
- Indication
Used for the removal of ascarids (Toxocara canis and Toxascaris leonina) and hookworms (Ancylostoma caninum and Uncinaria stenocephala) and as an aid in removing tapeworms (Taenia pisiformis, Dipylidium caninum, and Echinococcus granulosus) from dogs and cats.
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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
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- 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 toluenes. These are compounds containing a benzene ring which bears a methane group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- Toluenes
- Alternative Parents
- Aromatic hydrocarbons / Unsaturated hydrocarbons
- Substituents
- Aromatic homomonocyclic compound / Aromatic hydrocarbon / Hydrocarbon / Toluene / Unsaturated hydrocarbon
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- toluenes, methylbenzene (CHEBI:17578) / an aromatic compound (TOLUENE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3FPU23BG52
- CAS number
- 108-88-3
- InChI Key
- YXFVVABEGXRONW-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
- IUPAC Name
- toluene
- SMILES
- CC1=CC=CC=C1
References
- Synthesis Reference
Gregoire Kalopissis, Andree Bugaut, "2-Carbamylmethyl-or (diethylcarbamyl)methyl-amino-4-hydroxy toluene and process for preparing the same." U.S. Patent US4101576, issued August, 1905. US4101576
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0034168
- KEGG Compound
- C01455
- PubChem Compound
- 1140
- PubChem Substance
- 347827982
- ChemSpider
- 1108
- BindingDB
- 50008558
- 1311381
- ChEBI
- 17578
- ChEMBL
- CHEMBL9113
- ZINC
- ZINC000000967534
- PDBe Ligand
- MBN
- Wikipedia
- Toluene
- PDB Entries
- 1jlx / 1r1x / 1yzi / 2dn1 / 2vrl / 3d17 / 3d7o / 3en1 / 3onz / 4i7k … show 16 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Prevention Adult Primary Liver Cancer / Hepatitis C Infections 1 2 Completed Treatment Healthy, no Evidence of Disease / Hot Flashes 1 1 Completed Supportive Care Stable COPD Patients 1
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) -94.9 °C PhysProp boiling point (°C) 110.6 °C PhysProp water solubility 526 mg/L (at 25 °C) SANEMASA,I ET AL. (1982) logP 2.73 HANSCH,C ET AL. (1995) logS -2.21 ADME Research, USCD - Predicted Properties
Property Value Source Water Solubility 0.508 mg/mL ALOGPS logP 2.56 ALOGPS logP 2.49 Chemaxon logS -2.3 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 31.1 m3·mol-1 Chemaxon Polarizability 10.97 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 111.7115795 predictedDarkChem Lite v0.1.0 [M-H]- 111.4731795 predictedDarkChem Lite v0.1.0 [M-H]- 111.5117795 predictedDarkChem Lite v0.1.0 [M-H]- 116.95897 predictedDeepCCS 1.0 (2019) [M+H]+ 119.39253 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.80281 predictedDeepCCS 1.0 (2019)
Drug created at February 26, 2016 19:15 / Updated at June 12, 2020 16:53