Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067016

Structure

InChI Key SWHLOXLFJPTYTL-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChI
InChI=1S/C17H24O6/c1-11(2)14(18)21-8-17(7,9-22-15(19)12(3)4)10-23-16(20)13(5)6/h1,3,5,8-10H2,2,4,6-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24O6
Molecular Weight 324.16
AlogP 2.35
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 78.9
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 24690-33-3
NORMAN SUSDAT
PubChem 90585
ChemSpider 81787.0