Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7029324

Structure

InChI Key QVHMSMOUDQXMRS-UHFFFAOYSA-N
Smiles CC(CO)OCC(C)OCC(C)OCC(C)O
InChI
InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26O5
Molecular Weight 250.18
AlogP 0.57
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 68.15
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 24800-25-7
NORMAN SUSDAT
PubChem 91234
ChemSpider 82386.0