Thursday, January 19, 2012

Free Chemical Databases Info

The listed websites provide information about chemicals (physical and chemical characteristics, structure, MSDS and more). You can search for compounds by registry number, CAS number, molecular formula, chemical name or synonyms in different languages as well as by physical and chemical characteristics and combinations of those data. You can now search for chemicals and molecular information directly using the below form. Search compound by: CAS registry number, molecular formula, chemical name, part of name or synonyms.

Biomolecule Binding Database
The BindingDB is a public, web-accessible database of measured binding affinities for biomolecules, genetically or chemically modified biomolecules, and synthetic compounds.

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on "small" chemical substances. ChEBI draws its information from two main sources: Integrated Relational Enzyme Database of the EBI and the Kyoto Encyclopedia of Genes and Genomes.

ChemACX is a comprehensive online catalog containing current product information from 405 leading chemical supplier catalogs such as Sigma Aldrich, Fisher Scientific, Acros, Alfa Aesar, Lancaster, Novabiochem and TCI America. ChemACX provides rapid ordering information for over 352,300 unique chemical compounds, over 733,100 products, and is updated bi-annually.

Chemazone - Organic Chemicals for R&D
Are you looking for organic chemicals for research and development and cannot find them commercially available anywhere? The Chemazone website contains more than 2,000,000 readily available synthetic organic compounds.

Chembank is a freely available collection of data about small molecules and resources for studying their properties, especially relating chemistry to biology, and a suite of informatics tools and databases aimed at promoting the development and use of chemical genetics by scientists worldwide. Chembank currently has a database of about 2000 compounds, with SMILES strings, chemical structures and biological activity. Soon other files will be downloadable.

ChemExper Chemical Directory
The ChemExper Chemical Directory displays information about chemicals (physical and chemical characteristics, structure, MSDS and more.) on the Internet in order to create a world-wide database. It is free to consult and easily accessible over the Internet on any computer using a web browser. The ChemExper Chemical Directory contains for now over 200,000 different chemicals, 10,000 MSDS and over 10,000 IR spectra.

CambridgeSoft maintains ChemFinder, a remarkably efficient Internet search engine, which searches for information on specific compounds by name, formula, CAS registry number, and molecular weight.

Chemical Abstracts Service
CAS is the producer of Chemical Abstracts, SciFinder, SciFinder Scholar, and also operates STN International and the web based STN Easy online searching services which provide access to chemical and scientific information from databases covering topics such as chemistry, engineering, patents, medicine regulatory data and business. CAS databases provide access to over 25 million documents, 26 million chemical substances and 56 million sequences.

Chemical Catalog by Exchemistry
An online catalog of chemicals searchable by Chemical Name, Product Number, CAS Registry Number and Molecular Formula. Chemical custom synthesis of compounds that cannot be found in the major catalogues (Sigma-Aldrich, Acros Organics, etc) is also available.

Chemical Structure Lookup Service
Look up whether a structure occurs in any of tens of different databases, both public and commercial. Currently loaded pointers to: over 39 million entries from more than 80 databases, representing more than 27 million unique chemical structures.

Chemicals for R&D
The R&D Chemicals is a free service that allows to find a chemical by its molecular formula, IUPAC name, smiles, common name, CAS number, catalog number, substructure or physical characteristics as well as chemical suppliers.
Examples of a textual query: ExtrasyntheseJrd FluorochemicalsFrinton Laboratories.

ChemIDplus provides access to structure and nomenclature information for the identification of chemical substances cited in NLM (National Library of Medicine) databases. The database contains over 380,000 chemical records, of which over 263,000 include chemical structures. ChemIDplus Lite is available for Name and RN searching without the need for plugins or applets.

ChemSink is a chemical reaction database. It is a place for anyone interested in chemical synthesis to come and discuss their successes and failures with specific chemical reactions. The chemsink database is free to download, alter, and use.

ChemSpider - Database of Chemical Structures
ChemSpider is a chemistry search engine. It has been built with the intention of aggregating and indexing chemical structures and their associated information into a single searchable repository and making it available to everybody, at no charge. ChemSpider is a value-added offering since many properties have been added to each of the chemical structures within the database - structure identifiers such as SMILES, InChI, IUPAC and Index Names as well as many physicochemical properties.

ChemSub Online
ChemSub Online is a free web-based database which allows you to retreive information for over 237,000 chemical substances of which 138,000 include chemical structures.

Common Chemistry
This database contains the CAS Registry Number, chemical names (both formal and common), molecular formulas, and structures or sequences for 7800 chemicals of widespread general public interest. These substances are of global commercial use or importance and have been cited 1,000 or more times in the CAS databases.

CrossFire Beilstein
The CrossFire Beilstein database is the world's largest compilation of chemical facts. As the cornerstone database to organic chemistry, the CrossFire Beilstein database is essential for generating new leads, planning synthetic routes (including starting materials and intermediates), determining bioactivity and physical properties and ascertaining the environmental fates of compounds. With the second update in 2006, the 10 millionth reactions in CrossFire Beilstein have been released. Passing this important milestone emphasizes the enduring and increasing value of the database as the essential first step in chemical discovery.

eMolecules is the world's free open-access chemistry search engine. eMolecules' mission is to discover, curate and index all of the public chemical information in the world, and make it available to the public. eMolecules distinguishes itself by extremely fast searches, an appealing presentation of results, and high-quality chemical drawings.

HDAC Inhibitors Database
A small database contains information about molecules or drugs that block HDACs. Histone deacetylase inhibitors are emerging as a new class of potential anticancer agents.

MSD Ligand Chemistry
This is a database of the small molecules, ligands and monomers which may appear in molecules that are classified in the larger Protein Data Bank database. This resource forms a part of the Macromolecular Structure Database at the European Bioinformatics Institute. The database is searchable by atom energy types, molecular classification, via a JME structure editor, and other properties.

Sigma Aldrich
Online version of the well-known Sigma-Aldrich chemical catalog. Includes CAS registry numbers and a variety of physical and chemical properties of chemicals manufactured by Sigma-Aldrich. Free registration is required to access additional features such as MSDS and NMR and IR spectra.

SpresiWeb a new dimension of integrating scientific databases. The search can be carried out for molecules, reactions and references. SpresiWeb combines a large chemical database with lots of links to additional information sources. SpresiWeb contains over 5,0 million compounds, 3,7 million reactions, 600.000 references and 164.000 patents.

The PubChem Project
PubChem provides information on the biological activities of small molecules. It is a component of NIH's Molecular Libraries Roadmap Initiative. PubChem includes substance information, compound structures, and bioactivity data in three primary databases, PCSubstance, PCCompound, and PCBioAssay, respectively. PCSubstance contains more than 10 million records. PCCompound contains more than 5 million unique structures. PCBioAssay contains more than 200 bioassays. Each bioassay contains a various number of data points.

Chemical information (nomenclature, identification, structures), references to literature on biochemical, physiological, pharmacological, and toxicological effects of drugs and other chemicals, developmental and reproductive toxicology, and environmental teratology.

WebReactions is a unique reaction search system offering direct retrieval of reaction precedents through the internet. The system is easy to learn and use and is extremely fast in locating matches for reaction queries from the database.

ZINC - a Free Database for Virtual Screening
ZINC a free database of over 2.7 million commercially-available compounds for virtual screening in ready-to-dock, 3D format. ZINC contains multiple representations of molecules, since molecules that are not in the biologically relevant protonation state, tautomeric, stereo- or regio-isomeric form in the virtual library often fail to dock and score well.


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