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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL185898
CHEMBL185898
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H10O4

Additional synonyms for CHEMBL185898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1C(=O)CC(=O)C(=O)O
Standard InChI InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2- ...
Download InChI
Standard InChI Key AVVYWVLNDGDANA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL185898

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
206.2 206.0579 1.22 4 71.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.08 - -.68 -4.66 1 15 0.46

Structural Alerts

There are 8 structural alerts for CHEMBL185898. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AVVYWVLNDGDANA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL185898



BindingDB 50152575
IBM Patent System 2B7FA8D1DFB8BE6BD6A7F38FCE83A51A
PDBe 040
PubChem 510658
PubChem: Thomson Pharma 15121078
ZINC ZINC000028456366

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