Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V96F666S32
EPA CompTox DTXSID1061572

Structure

InChI Key NXCKJENHTITELM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccccc1SSc1ccccc1[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(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 1155-00-6
NORMAN SUSDAT
FDA SRS V96F666S32
PubChem 70861
ChemSpider 64024.0