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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2172254
CHEMBL2172254
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H10O5

Additional synonyms for CHEMBL2172254 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)COc1ccc2c(OC(=O)c3ccccc23)c1
Standard InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)1 ...
Download InChI
Standard InChI Key ZLWOHWRZIZVLTP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2172254

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
270.2 270.0528 2.41 3 76.74 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.04 - 2.1 -1.55 3 20 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL2172254. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZLWOHWRZIZVLTP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2172254



BindingDB 50396731
eMolecules 1098337
IBM Patent System 0EBCB99777A2965987D7D6B60810542D
Mcule MCULE-6217816878
MolPort MolPort-000-659-670
PubChem 682194
PubChem: Thomson Pharma 16228511
SureChEMBL SCHEMBL13479654
ZINC ZINC000000047689

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