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. 2016 Nov 4;91(5):2119–2133. doi: 10.1007/s00204-016-1881-x

Table 2.

Physicochemical properties of the phenols

Parameter Phenol p-Fluoro p-Heptyloxy p-Methylketo
MW (Da)a 94.11 112.10 208.30 136.15
Log Po:wa 1.54 1.84 4.41 1.40
pKaa 9.86 9.92 10.35 8.12
% Ionised in serum (pH 7.4)b 0 0 0 16

aValues from ACD/Labs (2015)

bCalculated with Simcyp model (Simcyp 2015)