Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 240Y1KRT4D
EPA CompTox DTXSID7043904

Structure

InChI Key FVPPLRDSFQDFLX-UHFFFAOYNA-N
Smiles CCC(N)CC#N
InChI
InChI=1S/C5H10N2/c1-2-5(7)3-4-6/h5H,2-3,7H2,1H3/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10N2
Molecular Weight 98.08
AlogP 0.64
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 49.81
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 75405-06-0
NORMAN SUSDAT
FDA SRS 240Y1KRT4D
ChemSpider 84355.0