Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50241209

Structure

InChI Key CPXPPNIUDAIOKT-UHFFFAOYSA-N
Smiles O=C(OCC(COC(=O)C=C)(COC(=O)C=C)CO[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C
InChI
InChI=1/C24H27F13O7Si/c1-6-15(38)41-11-18(12-42-16(39)7-2,13-43-17(40)8-3)14-44-45(4,5)10-9-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h6-8H,1-3,9-14H2,4-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27F13O7Si
Molecular Weight 702.13
AlogP 6.51
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 19.0
Polar Surface Area 88.13
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 94237-11-3
NORMAN SUSDAT
PubChem 44154016