Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40966616

Structure

InChI Key FBQZJBMRDNLFQO-UHFFFAOYSA-N
Smiles O=C(OOCCC(OC)C)C(=O)OOCCC(OC)C
InChI
InChI=1/C12H22O8/c1-9(15-3)5-7-17-19-11(13)12(14)20-18-8-6-10(2)16-4/h9-10H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O8
Molecular Weight 294.13
AlogP 0.79
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 89.52
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 52238-68-3
NORMAN SUSDAT
PubChem 103612