Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068273

Structure

InChI Key QGBPKJFJAVDUNC-UHFFFAOYSA-N
Smiles COCC(=O)CC(=O)OC
InChI
InChI=1S/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O4
Molecular Weight 146.06
AlogP -0.24
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 41051-15-4
NORMAN SUSDAT
PubChem 123500
ChemSpider 110095.0