Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B9SDZ9U3E8
EPA CompTox DTXSID7064312

Structure

InChI Key MYPAMGFTHVEING-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)C1)c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O3/c1-7-6-10(14)12(11-7)8-2-4-9(5-3-8)13(15)16/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N3O3
Molecular Weight 219.06
AlogP 1.71
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 75.81
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 6402-09-1
NORMAN SUSDAT
FDA SRS B9SDZ9U3E8
PubChem 80816
ChemSpider 72970.0