Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 738S62LZWY
EPA CompTox DTXSID4049294

Structure

InChI Key HHEIMYAXCOIQCJ-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)(C)C
InChI
InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)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 3938-95-2
NORMAN SUSDAT
FDA SRS 738S62LZWY
PubChem 19838
ChemSpider 18688.0