Linking Molecular Structure via Functional Group to Chemical Literature for Establishing a Reaction Lineage for Application to Alternatives Assessment

The evaluation of potential alternatives for chemicals of concern (CoC) requires an understanding of their potential human health and environmental impacts during the manufacture, use, recycle and disposal life stages. During the manufacturing phase, the processes used to produce a desired chemical are defined based on the sequence of chemical reactions and unit operations required to produce the molecule and separate it from other materials used or produced during its manufacture. This paper introduces and demonstrates a tool that links a chemical’s structure to information about its synthesis route and the manufacturing process for that chemical. The structure of the chemical is entered using either a SMILES string or the molecule MOL file, and the molecule is searched to identify functional groups present. Based on those functional groups present, the respective named reactions that can be used in its synthesis routes are identified. This information can be used to identify input and output materials f...