Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2GT7WTW7X7
EPA CompTox DTXSID5068869

Structure

InChI Key HFBIJLUEBFHPTH-UHFFFAOYSA-N
Smiles CCC(C)(C)C(=O)OOC(C)(C)C
InChI
InChI=1S/C10H20O3/c1-7-10(5,6)8(11)12-13-9(2,3)4/h7H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O3
Molecular Weight 188.14
AlogP 2.7
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 53566-76-0
NORMAN SUSDAT
FDA SRS 2GT7WTW7X7
PubChem 104534
ChemSpider 19975896.0