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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL9113
CHEMBL9113
Compound Name TOLUENE
ChEMBL Synonyms Toluene
Max Phase 0
Trade Names
Molecular Formula C7H8

Additional synonyms for CHEMBL9113 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1
Standard InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Standard InChI Key YXFVVABEGXRONW-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL9113

Alternate Forms of Compound in ChEMBL


CHEMBL9113

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
92.1 92.0626 2.32 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.72 2.72 1 7 0.46

Compound Cross References

ChemSpider ChemSpider:YXFVVABEGXRONW-UHFFFAOYSA-N
PubChem SID: 17388690 SID: 17389706
Wikipedia Toluene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL9113



ACToR 3101-08-4 50643-04-4 108-88-3
BindingDB 50008558
ChEBI 17578
DrugBank DB11558
eMolecules 483599
EPA CompTox Dashboard DTXSID7021360
FDA SRS 3FPU23BG52
Guide to Pharmacology 5481
Human Metabolome Database HMDB34168
IBM Patent System 489D45F3DAC6514C6C624D4F30BC0061
KEGG Ligand C01455
Mcule MCULE-4817136027
MolPort MolPort-000-872-060
Nikkaji J2.245.009C J2.868A
NMRShiftDB 10008613
PDBe MBN
PubChem 1140
PubChem: Thomson Pharma 15194222
SureChEMBL SCHEMBL1
ZINC ZINC00967534

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YXFVVABEGXRONW-UHFFFAOYSA-N spacer
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