Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00938753

Structure

InChI Key PFCRQPBOOFTZGQ-RGXJTGTOSA-N
Smiles O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChI
InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h5-15,17-21H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O11
Molecular Weight 342.12
AlogP -5.55
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 197.37
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 17606-72-3
NORMAN SUSDAT
PubChem 87177