Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80584838

Structure

InChI Key ONXVYKQEANDRAX-UHFFFAOYSA-N
Smiles OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI
InChI=1S/C29H19F17O/c30-21(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)16-15-17-11-13-20(14-12-17)22(47,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,47H,15-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H19F17O1
Molecular Weight 706.12
AlogP 9.91
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 20.23
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 649561-66-0
NORMAN SUSDAT
PubChem 16218249
ChemSpider 17345685.0