Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60169066

Structure

InChI Key MWVYAXLUWZOOLT-UHFFFAOYSA-N
Smiles O=C(C1=CC=C(F)C=C1)CCCC2=CC=C(F)C=C2
InChI
InChI=1/C16H14F2O/c17-14-8-4-12(5-9-14)2-1-3-16(19)13-6-10-15(18)11-7-13/h4-11H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14F2O
Molecular Weight 260.1
AlogP 4.17
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 17135-49-8
NORMAN SUSDAT
PubChem 86964