Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50875669

Structure

InChI Key NUGLIYXAARVRPQ-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=NC=CN1CC(O)CO
InChI
InChI=1/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10N3O4
Molecular Weight 187.06
AlogP -0.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 101.42
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13551-92-3
NORMAN SUSDAT
PubChem 26106