Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4071502

Structure

InChI Key JRKVBFFPQZNRRC-UHFFFAOYSA-N
Smiles CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+](=O)[O-]
InChI
InChI=1S/C17H19NO4S/c1-4-21-15-11-17(23-13-8-6-12(3)7-9-13)16(22-5-2)10-14(15)18(19)20/h6-11H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N1O4S1
Molecular Weight 333.1
AlogP 4.85
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 61.6
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 68400-47-5
NORMAN SUSDAT
PubChem 110185
ChemSpider 95264.0