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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL332558
CHEMBL332558
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16Cl2O3

Additional synonyms for CHEMBL332558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@]1(O)C[C@@H](CCc2ccc(Cl)cc2Cl)OC(=O)C1
Standard InChI InChI=1S/C14H16Cl2O3/c1-14(18)7-11(19-13(17)8-14)5-3-9-2-4-1 ...
Download InChI
Standard InChI Key YHUAWSMWEWKJFW-BXUZGUMPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL332558

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
303.2 302.0476 3.43 3 46.53 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.53 - 2.63 2.63 1 19 0.87

Structural Alerts

There are 1 structural alerts for CHEMBL332558. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YHUAWSMWEWKJFW-BXUZGUMPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL332558



BindingDB 50026321
PubChem 44345518
ZINC ZINC000027181682

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