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

Identification
NameToluene
Accession NumberDB11558  (DB01900, EXPT02123)
TypeSmall Molecule
GroupsVet Approved
Description

Toluene is a colorless, water-insoluble liquid with the smell associated with paint thinners. It is a mono-substituted benzene derivative, consisting of a CH3 group attached to a phenyl group. As such, its IUPAC systematic name is methylbenzene. It is an aromatic hydrocarbon. It is used in veterinary medicine as a treatment for various parasites in dogs and cats.

Structure
Thumb
SynonymsNot Available
External IDs NSC-406333
Product Ingredients Not Available
ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII3FPU23BG52
CAS number108-88-3
WeightAverage: 92.1384
Monoisotopic: 92.062600256
Chemical FormulaC7H8
InChI KeyYXFVVABEGXRONW-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
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.

Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point (°C)-94.9 °CPhysProp
boiling point (°C)110.6 °CPhysProp
water solubility526 mg/L (at 25 °C)SANEMASA,I ET AL. (1982)
logP2.73HANSCH,C ET AL. (1995)
logS-2.21ADME Research, USCD
Predicted Properties
PropertyValueSource
Water Solubility0.508 mg/mLALOGPS
logP2.56ALOGPS
logP2.49ChemAxon
logS-2.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.1 m3·mol-1ChemAxon
Polarizability10.97 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET featuresNot Available
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-21366c9a473a72238c27View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-52239a45c9c9b566eb6bView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-9484aa3a95c9d0168f91View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-0006-9200000000-40a95d60297275bbf5b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-93f195a62ea6129f7e07View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative ParentsAromatic hydrocarbons / Unsaturated hydrocarbons
SubstituentsToluene / Aromatic hydrocarbon / Unsaturated hydrocarbon / Hydrocarbon / Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorstoluenes, methylbenzene (CHEBI:17578 ) / an aromatic compound (TOLUENE )
Drug created on February 26, 2016 12:15 / Updated on August 02, 2017 17:38