Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70878339

Structure

InChI Key IBIPGYWNOBGEMH-UHFFFAOYSA-N
Smiles O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O
InChI
InChI=1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22O11
Molecular Weight 414.12
AlogP -2.3
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 161.21
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 14259-45-1
NORMAN SUSDAT
PubChem 233330