Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60151047

Structure

InChI Key AIHIHVZYAAMDPM-MRVPVSSYSA-N
Smiles [O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1
InChI
InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O6S1
Molecular Weight 259.02
AlogP 0.7
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 99.04
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 115314-17-5
NORMAN SUSDAT
PubChem 146513
ChemSpider 129210.0