Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JLQ9WCA0M7
EPA CompTox DTXSID5041982

Structure

InChI Key NCDBYAPSWOPDRN-UHFFFAOYSA-N
Smiles FC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C9H4Cl2FNO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H4Cl2F1N1O2S1
Molecular Weight 278.93
AlogP 2.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 37.38
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 719-96-0
NORMAN SUSDAT
FDA SRS JLQ9WCA0M7
PubChem 69755
ChemSpider 62954.0