Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y965V9MA9R
EPA CompTox DTXSID60212869

Structure

InChI Key PMZHONATLZBKIL-UHFFFAOYSA-N
Smiles CC(=O)OC(OC(=O)C)c1ccccc1[N+](=O)[O-]
InChI
InChI=1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-5-3-4-6-10(9)12(15)16/h3-6,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O6
Molecular Weight 253.06
AlogP 1.72
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 95.74
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 6345-63-7
NORMAN SUSDAT
FDA SRS Y965V9MA9R
PubChem 80670
ChemSpider 72855.0