Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 62UR370ONE
EPA CompTox DTXSID0047082

Structure

InChI Key QMQDJVIJVPEQHE-UHFFFAOYSA-N
Smiles CCC(C)c1nccnc1OC
InChI
InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O1
Molecular Weight 166.11
AlogP 2.0
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.01
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 24168-70-5
NORMAN SUSDAT
FDA SRS 62UR370ONE
PubChem 520098
ChemSpider 453664.0