Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3GD5C89C7D
EPA CompTox DTXSID60946915

Structure

InChI Key IEFONJKJLZFGKQ-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(c(C)c1)[N+]([O-])=O
InChI
InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(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 24078-21-5
NORMAN SUSDAT
FDA SRS 3GD5C89C7D