Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q6G58JQT6X
EPA CompTox DTXSID40180234

Structure

InChI Key UCAOGXRUJFKQAP-UHFFFAOYSA-N
Smiles CN(C)c1ncc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O2/c1-9(2)7-4-3-6(5-8-7)10(11)12/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3O2
Molecular Weight 167.07
AlogP 1.06
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 59.27
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2554-75-8
NORMAN SUSDAT
FDA SRS Q6G58JQT6X
PubChem 75707
ChemSpider 68225.0