Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3K0BN50QXD
EPA CompTox DTXSID80868584

Structure

InChI Key WSTGQGOLZDAWND-UHFFFAOYSA-N
Smiles CCC(C(C)c1cc(F)c(OC(C)=O)c(OC(C)=O)c1)c2cc(F)c(OC(C)=O)c(OC(C)=O)c2
InChI
InChI=1S/C25H26F2O8/c1-7-19(18-9-21(27)25(35-16(6)31)23(11-18)33-14(4)29)12(2)17-8-20(26)24(34-15(5)30)22(10-17)32-13(3)28/h8-12,19H,7H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26F2O8
Molecular Weight 492.16
AlogP 4.96
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 105.2
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 80595-73-9
NORMAN SUSDAT
FDA SRS 3K0BN50QXD