Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065398

Structure

InChI Key RVYZERYSWJUUJY-UHFFFAOYSA-N
Smiles OCCSc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O3S1
Molecular Weight 199.03
AlogP 1.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 63.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13287-76-8
NORMAN SUSDAT
PubChem 83307
ChemSpider 75168.0