Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8065408

Structure

InChI Key XNPGBDJTEBCMHA-UHFFFAOYSA-N
Smiles CC(C)(C)OC(=O)Oc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O5
Molecular Weight 239.08
AlogP 2.91
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 78.67
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 13303-10-1
NORMAN SUSDAT
PubChem 83324
ChemSpider 75184.0