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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15819
CHEMBL15819
Compound Name BENZONITRILE
ChEMBL Synonyms Benzonitrile
Max Phase 0
Trade Names
Molecular Formula C7H5N

Additional synonyms for CHEMBL15819 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#Cc1ccccc1
Standard InChI InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Standard InChI Key JFDZBHWFFUWGJE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL15819

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
103.1 103.0422 1.56 0 23.79 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.58 1.58 1 8 0.49

Structural Alerts

There are no structural alerts for CHEMBL15819

Compound Cross References

ChemSpider ChemSpider:JFDZBHWFFUWGJE-UHFFFAOYSA-N
PubChem SID: 144209180 SID: 144213296 SID: 17389678 SID: 85148745
Wikipedia Benzonitrile

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15819



ACToR 100-47-0
Brenda 1135
ChEBI 27991
ChemicalBook CB7852585
eMolecules 480133
EPA CompTox Dashboard DTXSID7021491
FDA SRS 9V9APP5H5S
IBM Patent System F84A756CF5B208A8CBA737D4592F3132
KEGG Ligand C09814
Mcule MCULE-9371683291
MolPort MolPort-000-872-079
Nikkaji J3.590D
PubChem 7505
PubChem: Thomson Pharma 15218764
SureChEMBL SCHEMBL6640
ZINC ZINC000000899417

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