Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3X0E669O5S
EPA CompTox DTXSID90232939

Structure

InChI Key HWQZRURILVPDGN-UHFFFAOYSA-N
Smiles OCCNc1ccc(NCCO)c(c1)[N+]([O-])=O
InChI
InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15N3O4
Molecular Weight 241.11
AlogP 0.4
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 107.66
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84041-77-0
NORMAN SUSDAT
FDA SRS 3X0E669O5S
PubChem 5488740
ChemSpider 4589964.0