toluene   Click here for help

GtoPdb Ligand ID: 5481

Synonyms: 1-methylbenzene | methylbenzol | phenylmethane
PDB Ligand
Compound class: Synthetic organic
Comment: Toluene is a widely used industrial solvent. It is one of the many solvents inhaled as a drug of abuse.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 0
Molecular weight 92.06
XLogP 2.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccccc1
Isomeric SMILES Cc1ccccc1
InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChI Key YXFVVABEGXRONW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methylbenzene
Synonyms Click here for help
1-methylbenzene | methylbenzol | phenylmethane
Database Links Click here for help
CAS Registry No. 108-88-3
ChEBI CHEBI:17578
ChEMBL Ligand CHEMBL9113
DrugBank Ligand DB01900
GtoPdb PubChem SID 178102128
PubChem CID 1140
RCSB PDB Ligand MBN
Search Google for chemical match using the InChIKey YXFVVABEGXRONW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YXFVVABEGXRONW
Search UniChem for chemical match using the InChIKey YXFVVABEGXRONW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YXFVVABEGXRONW
Wikipedia Toluene