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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL334085
CHEMBL334085
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16O5

Additional synonyms for CHEMBL334085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1ccc(cc1)C(=O)O[C@H]2CC(=O)O[C@@H]2CO
Standard InChI InChI=1S/C14H16O5/c1-2-9-3-5-10(6-4-9)14(17)19-11-7-13(16)18 ...
Download InChI
Standard InChI Key ZFIFARYQAPPZSH-NWDGAFQWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL334085

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
264.3 264.0998 1.92 5 72.83 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.28 1.28 1 19 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL334085. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZFIFARYQAPPZSH-NWDGAFQWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL334085



PubChem 44346085
ZINC ZINC000027109687

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