Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10881165

Structure

InChI Key LXBFURBCWJWTTM-UHFFFAOYSA-N
Smiles OC(COC1=CC=CC=C1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C17H11F17O2/c18-10(19,6-8(35)7-36-9-4-2-1-3-5-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5,8,35H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11F17O2
Molecular Weight 570.05
AlogP 6.83
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 29.46
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 94159-91-8
NORMAN SUSDAT
PubChem 3023876
ChemSpider 2289937.0