Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 888OQA249R
EPA CompTox DTXSID2032342

Structure

InChI Key FBQQHUGEACOBDN-UHFFFAOYSA-N
Smiles Cc1ccc2nc3sc(=O)sc3nc2c1
InChI
InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6N2O1S2
Molecular Weight 233.99
AlogP 2.57
Hydrogen Bond Acceptor 5.0
Polar Surface Area 42.85
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 2439-01-2
NORMAN SUSDAT
FDA SRS 888OQA249R
PubChem 17109
ChemSpider 16193.0