ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL387536
CHEMBL387536
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9BrO3

Additional synonyms for CHEMBL387536 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(cc(Br)c1O)c2ccccc2
Standard InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13 ...
Download InChI
Standard InChI Key XVZSXNULHSIRCQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL387536

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
293.1 291.9735 3.52 2 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.46 - 4.88 1.73 2 17 0.89

Structural Alerts

There are 2 structural alerts for CHEMBL387536. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XVZSXNULHSIRCQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL387536



ACToR 4906-68-7
BindingDB 50219490
Brenda 6333
eMolecules 31503845
EPA CompTox Dashboard DTXSID70296397
MolPort MolPort-018-496-593
PubChem 268734
PubChem: Thomson Pharma 56421126
SureChEMBL SCHEMBL18319714
ZINC ZINC000001701218

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