Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DEI7V5X7RB
EPA CompTox DTXSID20225152

Structure

InChI Key SXKNCCSPZDCRFD-UHFFFAOYSA-N
Smiles C[N+](C)(C)CC=O
InChI
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12NO
Molecular Weight 102.09
AlogP -0.11
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 7418-61-3
NORMAN SUSDAT
FDA SRS DEI7V5X7RB
PubChem 249