Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80930856

Structure

InChI Key NTTFSNRBMIOKLX-ZEBDFXRSSA-N
Smiles OCC1OC(OC)C(OC)C(OC)C1O
InChI
InChI=1/C9H18O6/c1-12-7-6(11)5(4-10)15-9(14-3)8(7)13-2/h5-11H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O6
Molecular Weight 222.11
AlogP -1.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 77.38
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 14048-30-7
NORMAN SUSDAT
PubChem 84170