ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL67076
CHEMBL67076
Compound Name
ChEMBL Synonyms NSC-309121
Max Phase 0
Trade Names
Molecular Formula C15H14O6

Additional synonyms for CHEMBL67076 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(CCC(=O)c2ccc(O)c(O)c2O)cc1O
Standard InChI InChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5 ...
Download InChI
Standard InChI Key CISQVWHIYYYZMR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL67076

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
290.3 290.079 2.52 4 118.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.5 - 1.38 1.01 2 21 0.44

Structural Alerts

There are 8 structural alerts for CHEMBL67076. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CISQVWHIYYYZMR-UHFFFAOYSA-N
PubChem SID: 454714

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL67076



ACToR 72666-14-9
BindingDB 50088349
EPA CompTox Dashboard DTXSID70222979
FDA SRS YJG86SC2Q7
Nikkaji J3.179.339D
PubChem 73059
ZINC ZINC000005640693

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