There is a lack of knowledge in environmental pollution of the anthropogenic contaminants in wastewater and surface water. Several organic compounds merit special attention, because of their potential risk to the aquatic environment. Therefore, gas chromatography–mass spectrometry-based screening analyses were performed in order to identify anthropogenic organic contaminants and to reveal information on the structural diversity of individual compounds and to characterize their environmental behavior. Wastewater samples from wastewater treatment plants in Germany, representing various capacities, and surface water samples from corresponding receiving waters were analyzed. Numerous substances were identified in the samples. Several compounds were treated inadequately during wastewater treatment, and their identification in surface waters highlights their potential impact on the aquatic environment. Contaminants were selected according to available information about their environmental relevance (e.g. persistence, bioaccumulation potential), their possible application or usage and their occurrence within the environment. Based on the results of this study, it is recommended that non-target screening analyses be undertaken to identify the structural diversity of anthropogenic organic contaminants and that further investigations of specific anthropogenic compounds be undertaken as a high priority.