Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10235462

Structure

InChI Key HXERBYOQACRHEP-UHFFFAOYSA-N
Smiles CNS(=O)(=O)c1c(Cl)cc(N)c(O)c1
InChI
InChI=1S/C7H9ClN2O3S/c1-10-14(12,13)7-3-6(11)5(9)2-4(7)8/h2-3,10-11H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9Cl1N2O3S1
Molecular Weight 236.0
AlogP 0.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 92.42
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 86264-31-5
NORMAN SUSDAT
PubChem 3021105
ChemSpider 2287801.0