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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1093284
CHEMBL1093284
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H10O6

Additional synonyms for CHEMBL1093284 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(O)c3O2
Standard InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11( ...
Download InChI
Standard InChI Key NXHQVROAKYDSNW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1093284

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
286.2 286.0477 2.28 1 111.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.67 - 1.15 .2 3 21 0.4

Structural Alerts

There are 11 structural alerts for CHEMBL1093284. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NXHQVROAKYDSNW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1093284



ACToR 41440-05-5
Brenda 69017
ChEBI 6059
EPA CompTox Dashboard DTXSID20415172
Human Metabolome Database HMDB0130166
IBM Patent System B77F0344F319503BDB15FEDD3BBA59AE
KEGG Ligand C10097
LipidMaps LMPK12111361
Metabolights MTBLC6059
Nikkaji J18.926J
PubChem 5281665
PubChem: Thomson Pharma 15344837
SureChEMBL SCHEMBL476215

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