Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066527

Structure

InChI Key HSZUHSXXAOWGQY-UHFFFAOYSA-N
Smiles CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChI
InChI=1S/C14H18O6/c1-5-11(15)18-8-14(4,9-19-12(16)6-2)10-20-13(17)7-3/h5-7H,1-3,8-10H2,4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O6
Molecular Weight 282.11
AlogP 1.18
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 78.9
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 19778-85-9
NORMAN SUSDAT
PubChem 88240
ChemSpider 79603.0