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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL331146
CHEMBL331146
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9BrO3

Additional synonyms for CHEMBL331146 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL331146

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
2.38 - 4.92 1.77 2 17 0.89

Structural Alerts

There are 2 structural alerts for CHEMBL331146. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HUQWWRUNBHYQLK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL331146



BindingDB 50240769
Brenda 14631
eMolecules 31503849
EPA CompTox Dashboard DTXSID90626874
MolPort MolPort-027-640-844
Nikkaji J1.431.335D
PubChem 22607959
PubChem: Thomson Pharma 85096062
SureChEMBL SCHEMBL6809509
ZINC ZINC000027099199

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