Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10158344

Structure

InChI Key SQZCZXRYOJJCDU-UHFFFAOYSA-N
Smiles CC(C)c1ncc([nH]1)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O2/c1-4(2)6-7-3-5(8-6)9(10)11/h3-4H,1-2H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O2
Molecular Weight 155.07
AlogP 1.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 71.82
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13373-32-5
NORMAN SUSDAT
PubChem 83389
ChemSpider 75247.0