Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F16G70DEUU
EPA CompTox DTXSID8059211

Structure

InChI Key KWGZRLZJBLEVFZ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(SSc2ccc(cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C12H8N2O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8N2O4S2
Molecular Weight 307.99
AlogP 4.3
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 86.28
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 100-32-3
NORMAN SUSDAT
FDA SRS F16G70DEUU
PubChem 7496
ChemSpider 7215.0