Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W67MQQ79JA
EPA CompTox DTXSID50201565

Structure

InChI Key JWMNHAMYTBAUPI-UHFFFAOYSA-N
Smiles CCOC(=O)CC(C)(C)C
InChI
InChI=1S/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2
Molecular Weight 144.12
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5340-78-3
NORMAN SUSDAT
FDA SRS W67MQQ79JA
PubChem 79284
ChemSpider 71608.0