Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00174255

Structure

InChI Key ANHQLUBMNSSPBV-UHFFFAOYSA-N
Smiles O=C1COc2c(N1)nccc2
InChI
InChI=1S/C7H6N2O2/c10-6-4-11-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2O2
Molecular Weight 150.04
AlogP 1.06
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 54.71
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 20348-09-8
NORMAN SUSDAT
PubChem 88499
ChemSpider 79850.0