Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8BP5N998ZP
EPA CompTox DTXSID40188174

Structure

InChI Key PJAGNJQUIUEGKP-UHFFFAOYSA-N
Smiles Cc1cc(N)c(C)cc1[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O2
Molecular Weight 166.07
AlogP 1.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.16
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3460-29-5
NORMAN SUSDAT
FDA SRS 8BP5N998ZP
PubChem 18963
ChemSpider 17904.0