(62b) Linking Molecular Structure to Functional Group and Chemical Literature Using a Chemical Reaction Database

Authors: 
Barrett, W. M., U.S. Environmental Protection Agency
Takkellapati, S., U.S. Environmental Protection Agency
Tadele, K., U.S. Environmental Protection Agency
Vegosen, L., Oak Ridge Institute for Science and Education (ORISE)
Gonzalez, M. A., U.S. Environmental Protection Agency
The evaluation of potential alternatives for chemicals of concern requires understanding the implications of the chemical of concern during the manufacture, use, and disposal phases of its life cycle. Identifying potential reaction pathways and synthesis routes is an important component of assessing the manufacturing phase of a chemical. This presentation provides an overview of a tool that links a chemical’s structure and functional groups to information about the synthesis route and ultimately the manufacturing process for that chemical. The structure of the chemical of concern is entered into the application using either a SMILES string or a molecule MOL file. This information is indexed against functional groups listed in the chemical reaction database to determine the functional groups that are present in the molecule. Based on these functional groups present in the molecule, synthesis routes are identified using named chemical reactions. This information can then be correlated to input and output materials for the named reaction, along with reaction conditions, solvents, and catalysts. Additionally, the reaction database contains links to internet references and appropriate keywords for the reaction, further expanding its comprehensiveness. The chemical literature will provide further data on solvents, catalysts, reaction conditions and other reaction products that can then be used to compare various reaction pathways for the chemical of concern.