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

Structure

InChI Key YXCNAHOCESLROP-UHFFFAOYSA-N
Smiles OP(=O)(Oc1ccccc1)Oc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChI
InChI=1S/C24H20O8P2/c25-33(26,28-20-11-4-1-5-12-20)29-23-17-10-18-24(19-23)32-34(27,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-19H,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20O8P2
Molecular Weight 498.06
AlogP 6.89
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 100.52
Heavy Atoms 34.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 87504194