Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 07H7L3RT69
EPA CompTox DTXSID5052468

Structure

InChI Key MKQSWTQPLLCSOB-UHFFFAOYSA-N
Smiles FC(F)(F)c1nc(Cl)sc1C(=O)OCc1ccccc1
InChI
InChI=1S/C12H7ClF3NO2S/c13-11-17-9(12(14,15)16)8(20-11)10(18)19-6-7-4-2-1-3-5-7/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl1F3N1O2S1
Molecular Weight 320.98
AlogP 4.17
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 39.19
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 72850-64-7
NORMAN SUSDAT
FDA SRS 07H7L3RT69
PubChem 91715
ChemSpider 82815.0