Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3RW2BG7YNB
EPA CompTox DTXSID3041875

Structure

InChI Key BZSSHIWHSJYWAD-ALCCZGGFSA-N
Smiles COC(=O)CC(O[P](=O)(OC)OC)=CC(=O)OC
InChI
InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3/b7-5-

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15O8P1
Molecular Weight 282.05
AlogP 1.02
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 97.36
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 122-10-1
NORMAN SUSDAT
FDA SRS 3RW2BG7YNB