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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121352
CHEMBL121352
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14Cl2O5S

Additional synonyms for CHEMBL121352 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CC(O)(CSCCc1ccc(Cl)cc1Cl)C(=O)O
Standard InChI InChI=1S/C13H14Cl2O5S/c14-9-2-1-8(10(15)5-9)3-4-21-7-13(20,1 ...
Download InChI
Standard InChI Key FUWFIKKYXNAMBY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL121352

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
353.2 351.9939 2.8 8 120.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.21 - 3.17 -1.58 1 21 0.62

Structural Alerts

There are 3 structural alerts for CHEMBL121352. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FUWFIKKYXNAMBY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121352



BindingDB 50052986
PubChem 10784243
PubChem: Thomson Pharma 15822915

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