Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80158432

Structure

InChI Key NIMKIMUBJFWPTD-UHFFFAOYSA-N
Smiles CCOC(=O)C(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O4
Molecular Weight 200.1
AlogP 1.12
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 60.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13395-36-3
NORMAN SUSDAT
PubChem 83403
ChemSpider 75258.0