Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BX009BG5FS
EPA CompTox DTXSID30218010

Structure

InChI Key XEGSKOYSJGIUCY-UHFFFAOYSA-N
Smiles CCNc1ncc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O2/c1-2-8-7-4-3-6(5-9-7)10(11)12/h3-5H,2H2,1H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3O2
Molecular Weight 167.07
AlogP 0.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 71.29
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 67730-09-0
NORMAN SUSDAT
FDA SRS BX009BG5FS
PubChem 97558
ChemSpider 88052.0