Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C28JQS4Q5M
EPA CompTox DTXSID00177488

Structure

InChI Key KFFUEVDMVNIOHA-UHFFFAOYSA-N
Smiles Nc1cc([S-])ccc1
InChI
InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1S1
Molecular Weight 125.03
AlogP 1.56
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 26.02
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 22948-02-3
NORMAN SUSDAT
FDA SRS C28JQS4Q5M
PubChem 31577
ChemSpider 29285.0