Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NB6CXG7SPH
EPA CompTox DTXSID00196437

Structure

InChI Key CHTSWZNXEKOLPM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(s1)C=O
InChI
InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3N1O3S1
Molecular Weight 156.98
AlogP 1.47
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4521-33-9
NORMAN SUSDAT
FDA SRS NB6CXG7SPH
PubChem 78281
ChemSpider 70653.0