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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL233451
CHEMBL233451
Compound Name BRODIFACOUM
ChEMBL Synonyms Brodifacoum
Max Phase 0
Trade Names
Molecular Formula C31H23BrO3

Additional synonyms for CHEMBL233451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
Standard InChI InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-1 ...
Download InChI
Standard InChI Key VEUZZDOCACZPRY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL233451

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
523.4 522.0831 7.79 3 50.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 2 3 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 8.17 5.37 5 35 0.25

Structural Alerts

There are 5 structural alerts for CHEMBL233451. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VEUZZDOCACZPRY-UHFFFAOYSA-N
Wikipedia Brodifacoum

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL233451



ACToR 56073-10-0
Brenda 10088
ChEBI 81892
eMolecules 510738
EPA CompTox Dashboard DTXSID5032529
IBM Patent System 6AE3F21178D5BA4EC16EE3F8AB0AB9DF
KEGG Ligand C18694
Nikkaji J11.113I
PubChem 54680676
PubChem: Thomson Pharma 14962276
SureChEMBL SCHEMBL435133

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