Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20956277

Structure

InChI Key RHLDLEHHTWLRFG-UHFFFAOYSA-N
Smiles OCC(O)CN1C=NC=C1
InChI
InChI=1/C6H10N2O2/c9-4-6(10)3-8-2-1-7-5-8/h1-2,5-6,9-10H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10N2O2
Molecular Weight 142.07
AlogP -0.76
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.28
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 34793-28-7
NORMAN SUSDAT
PubChem 3015713