ICB was originally conceived as a National Institute originating from the merge of 6 previous CNR Institutes and Centers. Such National Institute was initially named “National Coordination Institute for the Chemistry of Biological Systems (INC-CSB)”.

A “Coordination Day”, organized in the CNR main offices in Rome in June 1995, followed by another meeting in February 1997, marked the birth of the scientific and personal relationships among the researchers of the 6 centers participating in the INC-CSB, and eventually led to propose to the CNR Board of Directors the founding of ICB as a reference point for basic and applied research in the field of the Chemistry of Biological Systems and in the sectors of Health, Environment and Food Science.

ICB was formally founded on February 15, 2002. The Institute main branch was established near Naples, in Pozzuoli, in the same location as the largest of the 3 founding Institutes (the Istituto per la Chimica di Molecole di Interesse Biologico). Four “detached branches” were settled in Rome (where two of the founding Centers were located, the Centro di Studio per la Chimica del Farmaco e the Centro di Studio per la Chimica delle Sostanze Organiche Naturali), Padua (location of the last of the 3 founding Centers, the Centro di Studio sui Biopolimeri), Sassari (location of the founder Institute, the Istituto per l'Applicazione delle Tecniche Chimiche Avanzate ai Problemi Agrobiologici) and Catania (location of the last founding Institute, the Istituto per lo Studio delle Sostanze Naturali di Interesse Alimentare e Chimico-Farmaceutico).

A first scientific meeting of ICB, representing the presentation of the Institute to the CNR President and Board of Directors as well as to other CNR Institutes of the Chemistry and Life Science fields, was held in June 2002 in Rome. The Proceedings of this meeting were collected in a volume and are available in electronic format.

In January 2014, the CNR Board of Directors decided that the detached branch of Rome was to be assigned to another Institute, and since then ICB is therefore composed of 4 branches only: Naples, Catania, Sassari and Padua.