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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL397067
CHEMBL397067
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H15BrO6

Additional synonyms for CHEMBL397067 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc2C(=O)c3c(O)cc(OCC(O)CBr)cc3Oc12
Standard InChI InChI=1S/C17H15BrO6/c1-22-13-4-2-3-11-16(21)15-12(20)5-10(23 ...
Download InChI
Standard InChI Key OYTBZPZTVSIWJB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL397067

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
395.2 394.0052 2.8 5 89.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.64 - 3.46 2.63 3 24 0.51

Structural Alerts

There are 12 structural alerts for CHEMBL397067. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYTBZPZTVSIWJB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL397067



PubChem 44432414

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