Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60886625

Structure

InChI Key MJOBQUIJUFKMPR-UHFFFAOYSA-N
Smiles OCCOC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc12)C(=O)OCCO
InChI
InChI=1S/C21H23O8P/c22-9-11-27-20(24)13-15(21(25)28-12-10-23)14-30(26)19-8-4-2-6-17(19)16-5-1-3-7-18(16)29-30/h1-8,15,22-23H,9-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23O8P1
Molecular Weight 434.11
AlogP 1.73
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 119.36
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 63562-34-5
NORMAN SUSDAT
PubChem 112694
ChemSpider 101006.0