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
Description

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
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Structure
Thumb
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.

Contraindications & Blackbox Warnings
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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
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Toxicity
Not Available
Affected organisms
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)

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
Human Metabolome Database
HMDB0034168
KEGG Compound
C01455
PubChem Compound
1140
PubChem Substance
347827982
ChemSpider
1108
BindingDB
50008558
RxNav
1311381
ChEBI
17578
ChEMBL
CHEMBL9113
ZINC
ZINC000000967534
PDBe Ligand
MBN
Wikipedia
Toluene
PDB Entries
1jlx / 1r1x / 1yzi / 2dn1 / 2vrl / 3d17 / 3d7o / 3en1 / 3guk / 3onz
show 13 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionAdult Primary Liver Cancer / Hepatitis C Infection1
2CompletedTreatmentHealthy, no Evidence of Disease / Hot Flushes1
1CompletedSupportive CareStable COPD Patients1

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

Drug created on February 26, 2016 12:15 / Updated on June 12, 2020 10:53

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