Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IOS7W692N5
EPA CompTox DTXSID00891450

Structure

InChI Key UDCDOJQOXWCCSD-UHFFFAOYSA-N
Smiles O=S(=O)(Nc1ccc(C)cc1)N(C)C
InChI
InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O2S1
Molecular Weight 214.08
AlogP 1.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 49.41
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 66840-71-9
NORMAN SUSDAT
FDA SRS IOS7W692N5
PubChem 738302
ChemSpider 645289.0