Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5073115

Structure

InChI Key SBBHTEMLRJJIGK-UHFFFAOYSA-N
Smiles CCNS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1C
InChI
InChI=1S/C9H12Cl2N2O2S/c1-3-13-16(14,15)7-4-6(10)9(12)8(11)5(7)2/h4,13H,3,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl2N2O2S1
Molecular Weight 282.0
AlogP 2.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 72.19
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 151574-12-8
NORMAN SUSDAT
PubChem 86458
ChemSpider 77973.0