Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20172975

Structure

InChI Key CAAKQRQFOMKFGK-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1c(Br)cc2NC=NS(=O)(=O)c2c1
InChI
InChI=1S/C7H6BrN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1N3O4S2
Molecular Weight 338.9
AlogP 0.05
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 118.69
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 19367-61-4
NORMAN SUSDAT
PubChem 88027
ChemSpider 79415.0