Surfactants are one of the main ingredients in laundry detergent formulation used to improve the wetting ability of water, loosens and removes oil with the aid of wash action. Sodium lauryl sulfate (SLS) and diethanolamine (DEA) are two examples of chemicals used as surfactants in laundry detergents. Exposure to SLS and DEA has the potential to cause skin and eye irritation. In this study, surfactant candidates were designed by using Computer-aided Molecular Design (CAMD) tools with the integration of safety and health properties. The CAMD start with problem formulation, followed by model development, molecular design, optimization model and performance analysis. The important surfactant properties such as critical micelle concentration (CMC), hydrophilic-lipophilic balance (HLB) and molecular weight (MW) were considered. The safety and health properties of surfactant candidates are assessed using index-based methodology. The surfactant candidates with optimum property functionality, safety and health performance are presented. The potential surfactant candidate, 1-aminomethyl-2,3,4,5,6-pentamethylnonane-1,8-diol is suggested to be implemented into in the laundry detergent formulation as it offers lower CMC (0.00228 mol/L) and minimum safety and health risks (total index score of 6) to consumers.