Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MMV9GLL8Y4
EPA CompTox DTXSID40201913

Structure

InChI Key RTZOGYCMIMOVHU-UHFFFAOYSA-N
Smiles COc1cc(C)c(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O3
Molecular Weight 167.06
AlogP 1.91
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 52.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5367-32-8
NORMAN SUSDAT
FDA SRS MMV9GLL8Y4
PubChem 79330
ChemSpider 71650.0