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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2426546
CHEMBL2426546
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13ClO4

Additional synonyms for CHEMBL2426546 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=CC(=O)Oc2ccc(Oc3ccc(Cl)cc3O)cc12
Standard InChI InChI=1S/C17H13ClO4/c1-2-10-7-17(20)22-15-6-4-12(9-13(10)15) ...
Download InChI
Standard InChI Key MJUVRDAMKFDZHT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2426546

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
316.7 316.0502 4.51 3 59.67 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.17 - 4.69 4.62 3 22 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL2426546. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MJUVRDAMKFDZHT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2426546



Brenda 217439
PubChem 72703046
ZINC ZINC000021263123

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