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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL301141
CHEMBL301141
Compound Name 4-HYDROXYCOUMARINS
ChEMBL Synonyms 4-Hydroxycoumarin
Max Phase 0
Trade Names
Molecular Formula C9H6O3

Additional synonyms for CHEMBL301141 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1=CC(=O)Oc2ccccc12
Standard InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
Standard InChI Key VXIXUWQIVKSKSA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL301141

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
162.1 162.0317 1.5 0 50.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 1.96 -.84 2 12 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL301141. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VXIXUWQIVKSKSA-UHFFFAOYSA-N
PubChem SID: 76718
Wikipedia 4-Hydroxycoumarins

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL301141



ACToR 1076-38-6
BindingDB 50055710
Brenda 4484 110262 170389
ChEBI 40070
DrugBank DB03410
eMolecules 520284
EPA CompTox Dashboard DTXSID8061472
FDA SRS X954ZLL2RD
Human Metabolome Database HMDB0137904
IBM Patent System 6EBAF426007188283918877F040D3495
Mcule MCULE-5951606896
MolPort MolPort-000-294-754
Nikkaji J12.175D
NMRShiftDB 20146986
PDBe 4HC
PubChem 54682930
PubChem: Drugs of the Future 12015466
PubChem: Thomson Pharma 15437558
SureChEMBL SCHEMBL131312
ZINC ZINC000018154848

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