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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277500
CHEMBL277500
Compound Name BENZENE
ChEMBL Synonyms Benzene
Max Phase 0
Trade Names
Molecular Formula C6H6

Additional synonyms for CHEMBL277500 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccccc1
Standard InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Standard InChI Key UHOVQNZJYSORNB-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL277500

Alternate Forms of Compound in ChEMBL


CHEMBL277500

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
78.1 78.047 1.83 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
- - 2.18 2.18 1 6 0.44

Compound Cross References

ChemSpider ChemSpider:UHOVQNZJYSORNB-UHFFFAOYSA-N
PubChem SID: 144209685 SID: 17389168 SID: 17390025 SID: 26757302 SID: 26757303
Wikipedia Benzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277500



ACToR 174973-66-1 26181-88-4 71-43-2 27271-55-2
Atlas Benzene
BindinDB 50167939
ChEBI 16716
eMolecules 479848
FDA SRS J64922108F
Human Metabolome Database HMDB01505
IBM Patent System 22EE03664E7F9D5F30F5169134ADCCE6 DCF41741A64B5F9798E62E5599420465
KEGG Ligand C01407
Mcule MCULE-4899719484
MolPort MolPort-000-871-944
Nikkaji J1.749.610G J2.375B
NMRShiftDB 7901
PDBe BNZ
PubChem 241
PubChem: Thomson Pharma 15321034
SureChEMBL SCHEMBL194
ZINC ZINC00967532

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