Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FU2BHF68JF
EPA CompTox DTXSID90240913

Structure

InChI Key RSFNGZVULJTWHW-UHFFFAOYSA-N
Smiles CNc1nc(OC)ccc1[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O3/c1-8-7-5(10(11)12)3-4-6(9-7)13-2/h3-4H,1-2H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3O3
Molecular Weight 183.06
AlogP 1.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 77.29
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94166-58-2
NORMAN SUSDAT
FDA SRS FU2BHF68JF
PubChem 3023914
ChemSpider 2289964.0