Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30192689

Structure

InChI Key UOKYWTUDYYLKOD-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Sc2nn(c(=S)s2)c2ccccc2)cc1
InChI
InChI=1S/C14H9N3O2S3/c18-17(19)11-6-8-12(9-7-11)21-13-15-16(14(20)22-13)10-4-2-1-3-5-10/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9N3O2S3
Molecular Weight 346.99
AlogP 4.72
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 60.96
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 39572-15-1
NORMAN SUSDAT
PubChem 11970492
ChemSpider 10143875.0