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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126582
CHEMBL126582
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18FNO2S

Additional synonyms for CHEMBL126582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(SCCF)c(OC)cc1CCN
Standard InChI InChI=1S/C12H18FNO2S/c1-15-10-8-12(17-6-4-13)11(16-2)7-9(10) ...
Download InChI
Standard InChI Key ZBUUUKBTOCTOPW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL126582

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
259.3 259.1042 2.17 7 69.78 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.5 2.02 -.04 1 17 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL126582. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZBUUUKBTOCTOPW-UHFFFAOYSA-N
Wikipedia 2C-T-21

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126582



EPA CompTox Dashboard DTXSID00174851
FDA SRS 720O3Q04GA
IBM Patent System D714D87DD5E934B61DA6DD08C9C83732
PubChem 44349972
SureChEMBL SCHEMBL1049642
ZINC ZINC000027302092

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