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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL422789
CHEMBL422789
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H20Cl2O6

Additional synonyms for CHEMBL422789 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CC(=O)CCCCCc1ccc(Cl)cc1Cl)C(=O)O
Standard InChI InChI=1S/C17H20Cl2O6/c18-12-7-6-11(14(19)8-12)4-2-1-3-5-13(2 ...
Download InChI
Standard InChI Key MQMYPPFSSSYPDG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL422789

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
391.2 390.0637 3.63 11 111.9 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.14 - 4.19 -.56 1 25 0.5

Structural Alerts

There are 6 structural alerts for CHEMBL422789. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MQMYPPFSSSYPDG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL422789



BindingDB 50053007
PubChem 10596592
PubChem: Thomson Pharma 15625850

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