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Identification
NameToluene
Accession NumberDB01900  (EXPT02123)
TypeSmall Molecule
GroupsExperimental
Description

A widely used industrial solvent. [PubChem]

Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
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
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 Parents
Substituents
  • Toluene
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9729
Caco-2 permeable+0.9071
P-glycoprotein substrateNon-substrate0.7829
P-glycoprotein inhibitor INon-inhibitor0.9763
P-glycoprotein inhibitor IINon-inhibitor0.9901
Renal organic cation transporterNon-inhibitor0.8661
CYP450 2C9 substrateNon-substrate0.776
CYP450 2D6 substrateNon-substrate0.9116
CYP450 3A4 substrateNon-substrate0.8011
CYP450 1A2 substrateNon-inhibitor0.7665
CYP450 2C9 substrateNon-inhibitor0.9548
CYP450 2D6 substrateNon-inhibitor0.9634
CYP450 2C19 substrateNon-inhibitor0.969
CYP450 3A4 substrateNon-inhibitor0.966
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.827
Ames testNon AMES toxic0.9913
CarcinogenicityNon-carcinogens0.5448
BiodegradationReady biodegradable0.5317
Rat acute toxicity1.6008 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9287
hERG inhibition (predictor II)Non-inhibitor0.9689
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-94.9 °CPhysProp
boiling point110.6 °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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
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 ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16