Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BFX9W386OX
EPA CompTox DTXSID4027234

Structure

InChI Key CNMFHDIDIMZHKY-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)C
InChI
InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 1.21
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 598-98-1
NORMAN SUSDAT
FDA SRS BFX9W386OX
PubChem 69027
ChemSpider 62249.0