Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O1U4USE3TJ
EPA CompTox DTXSID2064529

Structure

InChI Key PINGKGKKUSYUAW-UHFFFAOYSA-N
Smiles Cc1c(C)cc(c(N)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/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 6972-71-0
NORMAN SUSDAT
FDA SRS O1U4USE3TJ
PubChem 81445
ChemSpider 73488.0