Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9B1VBE526I
EPA CompTox DTXSID101014653

Structure

InChI Key DLRVVLDZNNYCBX-ZZFZYMBESA-N
Smiles OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
InChI
InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O11
Molecular Weight 342.12
AlogP -5.4
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 189.53
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 585-99-9
NORMAN SUSDAT
FDA SRS 9B1VBE526I
PubChem 11458