The interaction of compensatory and noncompensatory solutes with water is investigated and analyzed by several computational methods. For a representative set of compensatory and noncompensatory solutes, calculations are reported for isolated molecule gas-phase structures, the structures of molecules with a single water molecule, and Monte Carlo simulations on the solutes in water. There does not appear to be a clear difference in their effect on water structure between compensatory solutes and urea, but there are distinct differences with the noncompensatory solute DMSO.