Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80935104

Structure

InChI Key GTNIOVHJFHUJMS-UHFFFAOYSA-N
Smiles O=C1NCC(C)(C)C(O)N1
InChI
InChI=1/C6H12N2O2/c1-6(2)3-7-5(10)8-4(6)9/h4,9H,3H2,1-2H3,(H2,7,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O2
Molecular Weight 144.09
AlogP -0.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 64.85
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 15496-91-0
NORMAN SUSDAT
PubChem 85858