Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9B8VDQ6JKZ
EPA CompTox DTXSID90162207

Structure

InChI Key QYESFCLSVSNRTN-UHFFFAOYSA-N
Smiles CC(=O)OC(OC(=O)C)c1ccc(s1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO6S/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O6S1
Molecular Weight 259.02
AlogP 1.78
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 95.74
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 14289-24-8
NORMAN SUSDAT
FDA SRS 9B8VDQ6JKZ
PubChem 84327
ChemSpider 76070.0