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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL363614
CHEMBL363614
Compound Name BENZOFURAN
ChEMBL Synonyms Benzofuran
Max Phase 0
Trade Names
Molecular Formula C8H6O

Additional synonyms for CHEMBL363614 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES o1ccc2ccccc12
Standard InChI InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Standard InChI Key IANQTJSKSUMEQM-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL363614

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
118.1 118.0419 2.13 0 13.14 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.69 2.69 2 9 0.5

Structural Alerts

There are no structural alerts for CHEMBL363614

Compound Cross References

ChemSpider ChemSpider:IANQTJSKSUMEQM-UHFFFAOYSA-N
PubChem SID: 144214015 SID: 17390023 SID: 26752901 SID: 26752902 SID: 85272551
Wikipedia Benzofuran

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL363614



ACToR 271-89-6
Atlas 2,3-benzofuran
BindingDB 50167940
Brenda 122888 38900
ChEBI 35260
DrugBank DB04179
eMolecules 494194
EPA CompTox Dashboard DTXSID6020141
FDA SRS LK6946W774
Human Metabolome Database HMDB0032929
IBM Patent System 2C47F30255971912B18680848E0A2172
KEGG Ligand C14512
LINCS LSM-36964
Mcule MCULE-3934334695
MolPort MolPort-000-145-910
Nikkaji J5.447J
NMRShiftDB 10017589
PDBe BZF
PubChem 9223
PubChem: Thomson Pharma 14867218
SureChEMBL SCHEMBL5564
ZINC ZINC000001591814

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