Records contain the chemical structure, its name, systematic name, disease treated, DRG number, classification code, and, where appropriate, physchem properties such as log and pKa.
A chemical database containing CAS number, synthesis references, physical properties (melting/boiling point, refractive index, density and solubility) for more than 2,000 boronic acids, boronic acid esters and trifluoroborates is available on our website.
The database presented here contains this same data, as well as the chemical structures and additional information computed by ACD/Labs software: Lipinski's parameters, most acidic and basic pKas, log, solubility, polar surface area, molar volume, and IUPAC name.
It also uses these chemicals to monitor and measure the larger-scale physiological changes that occur in response to subtle changes in the environment, thus helping to improve our monitoring of adverse drug reactions and better understand individual sensitivities to prescription drugs.
The Human Metabolome Project (HMP) brings together researchers from several Canadian universities, hospitals, research institutes and industry to assist in the development of comprehensive metabolite databases and infrastructure with the goal of creating new medical tools to quickly and inexpensively profile metabolites for disease diagnosis and management.
EarthChemdevelops and maintains databases, software, and services that support the preservation, discovery, access and analysis of geochemical data, and facilitate their integration with the broad array of other available earth science parameters. EarthChem is operated by a joint team of disciplinary scientists, data scientists, data managers and information technology developers who are part of the NSF-funded data facility .IEDA is a collaborative effort of EarthChem and the Marine Geoscience Data System (MGDS).
These are Wiswesser Line Notation (WLN), which is perhaps the first system used successfully for handling chemical structure search systems, SMILES, which was introduced in the late 70s/early 80s and is still widely used, and the new IUPAC InChI code.
SynArchive is a free web based application that allows you to browse a growing database of organic syntheses. Unlike most chemical synthesis shown on the web, the sequence of reactions is clear, precise and unambiguous.
ChemSynthesis is a freely accessible database of chemicals. This website contains substances with their synthesis references and physical properties such as melting point, boiling point and density. There are currently more than 40,000 compounds and more than 45,000 synthesis references in the database.
Our database will be updated periodically. A next update version is planned for summer 2013. Up to 50,000 new structures including their physical and chemical properties and synthesis references will be available. To learn more about this project please go to the page.
You could call it the Yesterday, Today, and Tomorrow file!
Smiles and InChI can be derived from chemical structural diagrams, whereas WLN was only ever derived by specially trained people.
This file has been produced by BARK Information Systems who have been producing high quality Chemical Databases for nearly 35 years, with over 100 databases having been produced (and often maintained) for chemical companies, publishers, government and regulatory bodies.