Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70145199

Structure

InChI Key DXBOTVWRXLQVMG-UHFFFAOYSA-N
Smiles COC(=O)CC(C)(C)C
InChI
InChI=1S/C7H14O2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O2
Molecular Weight 130.1
AlogP 1.6
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 10250-48-3
NORMAN SUSDAT
PubChem 66298
ChemSpider 59677.0