Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20194970

Structure

InChI Key PTVBBIMKLOMGSY-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)N(CCCl)CCCl
InChI
InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15Cl2N1O2S1
Molecular Weight 295.02
AlogP 2.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 37.38
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 42137-88-2
NORMAN SUSDAT
PubChem 96039
ChemSpider 86703.0