Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401004037

Structure

InChI Key FQOGAIVBWOJCFU-UHFFFAOYSA-N
Smiles O=S(=O)(C1=CC=C(C=C1)C)N(CC(Cl)C)CC(Cl)C
InChI
InChI=1/C13H19Cl2NO2S/c1-10-4-6-13(7-5-10)19(17,18)16(8-11(2)14)9-12(3)15/h4-7,11-12H,8-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19Cl2NO2S
Molecular Weight 323.05
AlogP 3.24
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 37.38
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 83898-38-8
NORMAN SUSDAT
PubChem 3019459