Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70949376

Structure

InChI Key MABUNFPSJVOXHZ-UHFFFAOYSA-N
Smiles N=1C(=NC(=NC1OCC2OC2)OCC3OC3)OCC
InChI
InChI=1/C11H15N3O5/c1-2-15-9-12-10(18-5-7-3-16-7)14-11(13-9)19-6-8-4-17-8/h7-8H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N3O5
Molecular Weight 269.1
AlogP -0.17
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 91.42
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 26513-18-8
NORMAN SUSDAT
PubChem 11970433