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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1579511
CHEMBL1579511
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17ClO2S

Additional synonyms for CHEMBL1579511 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCC(O)CSCc1ccc(Cl)cc1
Standard InChI InChI=1S/C12H17ClO2S/c1-2-15-7-12(14)9-16-8-10-3-5-11(13)6-4 ...
Download InChI
Standard InChI Key VALGTFOEPPCMGO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1579511

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
260.8 260.0638 2.97 7 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.72 - 2.5 2.5 1 16 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL1579511. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VALGTFOEPPCMGO-UHFFFAOYSA-N
PubChem SID: 7975461

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1579511



eMolecules 2350104
Mcule MCULE-7990396226
MolPort MolPort-002-146-153
PubChem 2842953

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