Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z3794V5PR2
EPA CompTox DTXSID60177368

Structure

InChI Key KXEHVMQCOHOQHB-UHFFFAOYSA-N
Smiles COC(=O)Cn1ccnc1[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-13-5(10)4-8-3-2-7-6(8)9(11)12/h2-3H,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N3O4
Molecular Weight 185.04
AlogP -0.04
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 87.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 22813-31-6
NORMAN SUSDAT
FDA SRS Z3794V5PR2
PubChem 89851
ChemSpider 81104.0