Toluene

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

Identification

Name
Toluene
Accession Number
DB11558  (DB01900, EXPT02123)
Type
Small Molecule
Groups
Vet 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
Synonyms
Not Available
External IDs
NSC-406333
Categories
UNII
3FPU23BG52
CAS number
108-88-3
Weight
Average: 92.1384
Monoisotopic: 92.062600256
Chemical Formula
C7H8
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

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
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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

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
HMDB34168
KEGG Compound
C01455
ChemSpider
1108
BindingDB
50008558
ChEBI
17578
ChEMBL
CHEMBL9113
HET
MBN
Wikipedia
Toluene
PDB Entries
1jlx / 1r1x / 1yzi / 2dn1 / 2vrl / 3d17 / 3d7o / 3en1 / 3guk / 3onz
show 12 more

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
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 features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-21366c9a473a72238c27
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-52239a45c9c9b566eb6b
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-9484aa3a95c9d0168f91
GC-MS Spectrum - CI-BGC-MSsplash10-0006-9200000000-40a95d60297275bbf5b7
Mass Spectrum (Electron Ionization)MSsplash10-0006-9000000000-93f195a62ea6129f7e07
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 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
Toluene / Aromatic hydrocarbon / Unsaturated hydrocarbon / Hydrocarbon / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
toluenes, methylbenzene (CHEBI:17578) / an aromatic compound (TOLUENE)

Drug created on February 26, 2016 12:15 / Updated on October 02, 2017 06:20