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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13311
CHEMBL13311
Compound Name CHROMONE
ChEMBL Synonyms Chromen-4-One | Chromone
Max Phase 0
Trade Names
Molecular Formula C9H6O2

Additional synonyms for CHEMBL13311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1C=COc2ccccc12
Standard InChI InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
Standard InChI Key OTAFHZMPRISVEM-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13311

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
146.1 146.0368 1.39 0 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.38 1.38 1 11 0.55

Structural Alerts

There are 3 structural alerts for CHEMBL13311. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTAFHZMPRISVEM-UHFFFAOYSA-N
Wikipedia Chromone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13311



ACToR 491-38-3
BindingDB 24783
Brenda 92913
ChEBI 72013
eMolecules 487764
EPA CompTox Dashboard DTXSID40197680
FDA SRS 20C556MJ76
Human Metabolome Database HMDB0032938
IBM Patent System 37C007BEA5510064DF130C20D986426F
Mcule MCULE-8366757644
MolPort MolPort-001-738-536
Nikkaji J6.056I
NMRShiftDB 10016203
PubChem 10286
PubChem: Thomson Pharma 16935508
SureChEMBL SCHEMBL37994
ZINC ZINC000000057736

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