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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1165553
CHEMBL1165553
Compound Name BROMODIOLONE
ChEMBL Synonyms Bromatrol | Broprodifacoum | Bromadiolone
Max Phase 0
Trade Names
Molecular Formula C30H23BrO4

Additional synonyms for CHEMBL1165553 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3)c4ccc(cc4)c5ccc(Br)cc5
Standard InChI InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13- ...
Download InChI
Standard InChI Key OWNRRUFOJXFKCU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1165553

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
527.4 526.078 7.18 6 70.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 2 4 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 6.83 4.03 5 35 0.23

Structural Alerts

There are 5 structural alerts for CHEMBL1165553. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OWNRRUFOJXFKCU-UHFFFAOYSA-N
PubChem SID: 144206114 SID: 144212237 SID: 170465749 SID: 26757356
Wikipedia Bromadiolone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1165553



ACToR 28772-56-7
Brenda 8732
ChEBI 81855
ChemicalBook CB3756243
eMolecules 510736
EPA CompTox Dashboard DTXSID9032589
IBM Patent System 045D20674AA0733FB06F06C2F69608AC
KEGG Ligand C18596
Metabolights MTBLC81855
MolPort MolPort-003-933-628
Nikkaji J20.246K
PubChem 54680085
PubChem: Thomson Pharma 16407798
SureChEMBL SCHEMBL433993

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