Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 43U6A59KGV
EPA CompTox DTXSID50211240

Structure

InChI Key ABQKHKWXTUVKGF-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)N=C=S
InChI
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1S1
Molecular Weight 149.03
AlogP 2.73
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 12.36
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 622-59-3
NORMAN SUSDAT
FDA SRS 43U6A59KGV
PubChem 12149
ChemSpider 11650.0