Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10449946

Structure

InChI Key TZPHOIMASXVLQZ-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)C#N
InChI
InChI=1S/C6H9NO2/c1-6(2,4-7)5(8)9-3/h1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O2
Molecular Weight 127.06
AlogP 0.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.09
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 72291-30-6
NORMAN SUSDAT
PubChem 10964510
ChemSpider 9139721.0