Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2TW9QVR29N
EPA CompTox DTXSID60168716

Structure

InChI Key NSBSVUUVECHDDX-UHFFFAOYSA-N
Smiles Cc1cc(cc(C)c1N)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(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 16947-63-0
NORMAN SUSDAT
FDA SRS 2TW9QVR29N
PubChem 28159
ChemSpider 26195.0