Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60954499

Structure

InChI Key QLKSFCHONRVCOU-UHFFFAOYSA-N
Smiles OCC(O)COCCOCC(O)CO
InChI
InChI=1/C8H18O6/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-12H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O6
Molecular Weight 210.11
AlogP -2.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 99.38
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 32850-35-4
NORMAN SUSDAT
PubChem 118005