Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H347TX7J9K
EPA CompTox DTXSID4059209

Structure

InChI Key QJAIOCKFIORVFU-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)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 100-23-2
NORMAN SUSDAT
FDA SRS H347TX7J9K
PubChem 7491
ChemSpider 7210.0