Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SP3WQE4WRB
EPA CompTox DTXSID3064641

Structure

InChI Key YFPBHPCMYFCRKS-UHFFFAOYSA-N
Smiles COC(=O)c1cc(c(C)cc1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O4
Molecular Weight 195.05
AlogP 1.69
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 7356-11-8
NORMAN SUSDAT
FDA SRS SP3WQE4WRB
PubChem 81816
ChemSpider 73829.0