Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YSU5XGX97F
EPA CompTox DTXSID0058986

Structure

InChI Key AIWZJEMZVHJAQB-UHFFFAOYSA-N
Smiles CN(C)C(=S)Sc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O4S2/c1-10(2)9(17)18-8-4-3-6(11(13)14)5-7(8)12(15)16/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N3O4S2
Molecular Weight 287.0
AlogP 2.44
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 89.52
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 89-37-2
NORMAN SUSDAT
FDA SRS YSU5XGX97F
PubChem 6967
ChemSpider 6701.0