From a molecular structure perspective, potassium hydrogen persulfate molecules are extremely similar to peracetic acid, with peroxide bonds connecting to sulfur and carbon atoms respectively. However, potassium hydrogen persulfate is an inorganic substance, and its disinfectant active ingredient is monopersulfate ion (SOH5-), which has better stability than peracetic acid.

From the perspective of molecular structure, potassium hydrogen persulfate should be a neutral salt, and the acidity of its aqueous solution is caused by the dissolution of potassium hydrogen sulfate in the composite salt to produce hydrogen ions. However, potassium hydrogen persulfate has much better stability under acidic conditions than under neutral conditions, and will rapidly decompose under acidic conditions. The mechanism of microbial killing can be explained as follows: firstly, oxidation. Potassium hydrogen persulfate releases new ecological oxygen under aqueous solution conditions, which directly oxidizes microbial cell wall proteins. The second is the release of free hydroxyl groups, which interfere with the enzyme system of microorganisms and quickly lead to the loss of activity of microbial protein molecules.

Research has shown that when potassium persulfate acts on small molecule organic compounds, such as longer chain aldehydes and amine organic compounds, the free hydroxyl group promotes the reaction. However, the compounded formulation contains a small amount of sodium chloride. Potassium persulfate can oxidize chloride ions into chlorine gas in aqueous solution, producing low concentrations of hypochlorous acid. Oxidation and chlorination occur simultaneously, which can have a good disinfection effect.