Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2C979BWD6T
EPA CompTox DTXSID70210477

Structure

InChI Key ITHNIFCFNUZYLQ-UHFFFAOYSA-N
Smiles CC(C)OC(=O)C(=O)OC(C)C
InChI
InChI=1S/C8H14O4/c1-5(2)11-7(9)8(10)12-6(3)4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O4
Molecular Weight 174.09
AlogP 0.89
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 615-81-6
NORMAN SUSDAT
FDA SRS 2C979BWD6T
PubChem 69209
ChemSpider 62422.0