Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AKZ2NK5ME7
EPA CompTox DTXSID8060533

Structure

InChI Key SCEKDQTVGHRSNS-UHFFFAOYSA-N
Smiles Cc1cc(C)c(c(C)c1)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O2
Molecular Weight 165.08
AlogP 2.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 603-71-4
NORMAN SUSDAT
FDA SRS AKZ2NK5ME7
PubChem 69051
ChemSpider 62272.0