Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4DK5VNR2S9
EPA CompTox DTXSID9060578

Structure

InChI Key NPZDNLCYFLDJFA-UHFFFAOYSA-N
Smiles CN(C)c1ccccc1[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-9(2)7-5-3-4-6-8(7)10(11)12/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O2
Molecular Weight 166.07
AlogP 1.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 46.38
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 610-17-3
NORMAN SUSDAT
FDA SRS 4DK5VNR2S9
PubChem 11877
ChemSpider 11384.0