Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I9FVR3896I
EPA CompTox DTXSID7025057

Structure

InChI Key CFPIZMWTMRWZRO-UHFFFAOYSA-N
Smiles CCN(CC)c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C10H14N2O2/c1-3-11(4-2)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O2
Molecular Weight 194.11
AlogP 2.44
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 46.38
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2216-15-1
NORMAN SUSDAT
FDA SRS I9FVR3896I
PubChem 75185
ChemSpider 67731.0