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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118890
CHEMBL118890
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22Cl2O5

Additional synonyms for CHEMBL118890 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
Standard InChI InChI=1S/C17H22Cl2O5/c18-13-8-7-12(14(19)10-13)6-4-2-1-3-5-9 ...
Download InChI
Standard InChI Key GCXDVRLDAYCIEZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118890

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
377.3 376.0844 4.92 11 94.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.62 - 4.82 .08 1 24 0.48

Structural Alerts

There are 8 structural alerts for CHEMBL118890. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GCXDVRLDAYCIEZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118890



BindingDB 50053027
PubChem 10785803
PubChem: Thomson Pharma 15824536

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