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Chemical Databases
There are a huge number of chemical databases available on the Internet today.
Here are some of the most popular big chemical databases that have been collected
at link.FYICenter.com. 56 databases are listed in alphabetical order. If you find
a chemical database that is not listed here, please submit it here.
Chemical Databases
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Aquasol Database of Aqueous Solubility
The sixth edition of the AQUASOL dATAbASE of Aqueous Solubility contains almost twenty thousand solubility records for almost six thousand compounds. These data were extracted from over eighteen hundred scientific references. They include solubility data
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Cambridge Structural Database (CSD)
The Cambridge Structural Database - The world repository of small molecule crystal structures. The Cambridge Structural Database (CSD) is the principal product of the CCDC. It is the central focus of the CSD System, which also comprises software for datab
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Carbbank
The CCSD is a database containing complex carbohydrate structures and associated text. The information is mainly derived from scientific publications and submissions by authors. The database has a flat file format, i.e., one record contains a single struc
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CCD on the Web
The Chapman Hall/CRC Combined Chemical Dictionary is a structured database holding information on chemical substances. It includes descriptive and numerical data on chemical, physical and biological properties of compounds; systematic and common names o
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ChemExper - catalog of chemical suppliers, physical characterist
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 Interne
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ChemFinder.Com
Chemical database. Can search by Chemical Name, CAS Number, Molecular Formula or Weight. Can add a Compound. Individual access to ChemFinder is complimentary on a limited basis.
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ChemFinder.Com: ChemACX Net
The free Available Chemicals Xchange is a collection of chemical catalogs from major suppliers for sourcing and purchasing information.
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ChemFinder.Com: ChemACX Pro Subscription Edition
ChemACX Pro Subscription Edition is the professional's version of the free ChemACX database; a collection of chemical catalogs from major suppliers for sourcing and purchasing information. Access the same outstanding chemical catalog searching features a
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ChemFinder.Com: ChemINDEX
ChemINDEX Subscription Edition is the professional's version of the free ChemFinder.Com database. Subscribing to this service provides the same high quality chemical data searching you're used to, but adds the following power user features.
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ChemFinder.Com: ChemReact
ChemReact500 is an online database of sample reactions comprising essential information on almost 500,000 reactions. These reactions are from a parent InfoChem database and have been selected because they have greater than 50% yield and have been sited i
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ChemFinder.Com: Name=Struct
Name=Struct is CambridgeSoft's comprehensive algorithm for converting English chemical names into chemical structure diagrams. It is designed to be as practical as possible, interpreting chemical names as they are actually used by chemists
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ChemFinder.Com: Organic Syntheses
Organic Syntheses is a free database of synthesis procedures. It facilitates location of desired procedures through structural queries, text queries, combinations, and by browsing the Organic Syntheses Reaction Guide.
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ChemFinder.Com: The Merck Index
The Merck Index, chemistry's constant companion, is an encyclopedia of chemicals, drugs and biologicals with over 10,000 monographs on single substances or groups of related compounds.
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Chemical Carcinogenesis Research Information System Fact Sheet
CCRIS (Chemical Carcinogenesis Research Information System) is a factual data bank sponsored by the National Cancer Institute. It contains evaluated data and information, derived from both short and long-term bioassays on over 8,900 chemicals. Studies rel
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Chemical Database (EnvironmentalChemistry.com)
Currently our database contains around 20,000 of the most common chemicals with over 50,000 synonyms In time we hope to substantially increase the size of our chemical database by licensing the use of existing databases; however, this will require a subst
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Chemical database - Wikipedia, the free encyclopedia
Nice introduction by Wikipedia
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Chemical Database Service Homepage
The EPSRC Chemical Database Service gives on-line access to a rich variety of quality databases in the field of chemistry, and the CDS team also provides general support, training and advice. Use of the Service is free of charge to registered users. To b
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Chemical Entities of Biological Interest (ChEBI)
Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds. The term ‘molecular entity’ refers to any constitutionally or isotopically distinct atom, molecule, ion,
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Chemical Information from the Environmental Health Information P
Database of over 375,000 chemicals, synonyms, structures, regulatory list information, and links to other databases. ChemIDplus Advanced - Search and display of registry number, chemical name, molecular formula, structure, physical and toxicological prope
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ChemIDplus Advanced
ChemIDplus provides access to structure and nomenclature information for the identification of chemical substances cited in NLM databases. The database contains over 379,000 chemical records, of which over 257,000 include chemical structures. ChemIDplus L
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cheminformatics.org :: Cheminformatics Resources
Molecular Similarity Search - Online comparison of query to library (max. ~1000 structures). Uses circular fingerprints (see references) and the Tanimoto coefficient.
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Commercially available chemicals - CHEMCATS database
CHEMCATS®— When you need to find supplier contact information, price estimates, shipping terms, or safety and handling information for a substance
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Crystallography Open Database
Crystallography Open Database - Updated March 6, 2006 : ~34.000 entries in the COD. All data on this site have been placed in the public domain by the contributors
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CRYSTMET Databases
CRYSTMET contains chemical, crystallographic and bibliographic data together with associated comments regarding experimental details for each study. Using these data, a number of associated files are derived, a major one being a parallel file of calculate
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CSDSymmetry
CSDSymmetry is a relational database built using Microsoft Access. It contains information such as molecular point group, space group, Z, Z' and the symmetry of the occupied Wyckoff position for each of approximately 270 000 molecules of the CSD (up to No
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DDBJ Homepage
DNA sequence records the organismic evolution more directly than other biological materials and ,thus, is invaluable not only for research in life sciences, but also human welfare in general. The databases are, so to speak, a common treasure of human bei
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DIOC on the Web
The Chapman Hall/CRC Dictionary of Inorganic and Organometallic Compounds is a structured database that contains over 101,000 representative organometallic, inorganic, and coordination compounds, which have been selected by an international team of exper
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DNP on the Web
The Chapman Hall/CRC Dictionary of Natural Products is a comprehensive database of 170,000 natural products effectively organised into a key information product. The wealth of data provided includes:names and synonyms, formulae, chemical structures, CAS
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DOC on the Web
The Chapman Hall/CRC Dictionary of Organic Compounds contains concise chemical, structural, and bibliographic information on over 255,000 of the most important organic compounds. These have been selected by an international team of experts in the field o
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DPA on the Web
Containing over 40,000 drugs and pharmacological agents, the Chapman Hall/CRC Dictionary of Drugs represents the ultimate resource for medicinal and pharmaceutical chemists. Coverage includes all currently marketed drugs, pharmacological tools, compound
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DTP / 2D and 3D Structural Information
DTP / 2D and 3D Structural Information - The NCI has collected information on almost half a million structures in the past forty years.
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EPA: Substance Registry System
The Substance Registry System (SRS) provides information on substances and how they are represented in the Environmental Protection Agency (EPA) regulations and information systems. Using the search below, you can query for substances by common identifier
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GenBank Overview
GenBank® is the NIH genetic sequence database, an annotated collection of all publicly available DNA sequences ( Nucleic Acids Research 2005 January 13;33(Database Issue):D34-D36). There are approximately 59,750,386,305 bases in 54,584,635 sequence reco
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GENE-TOX Fact Sheet
GENE-TOX is a data bank created by the Environmental Protection Agency (EPA) with genetic toxicology test results on over 3,000 chemicals. In the field of genetic toxicology, selected mutagenicity assay systems and the source literature are reviewed by wo
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GenePoint
An interactive system for genome annotation, GenePoint allows the scientific community to annotate and curate the human genome. While other annotation tools provide methods for displaying the results of computational annotation, GenePoint is unique in tha
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Hazardous Chemical Database
This database will allow the user to retreive information for any of 25,009 hazardous chemicals or 'generic' entries based on a keyword search. Potential keywords include names, formula and registry numbers (CAS, DOT, RTECS, EINECS, Beilstein and Merck).
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Hazardous Substances Data Bank (HSDB) Fact Sheet
HSDB® (Hazardous Substances Data Bank) is a comprehensive, scientifically reviewed, factual database containing records for over 4,900 toxic or potentially toxic chemicals. It contains extensive information in such areas as toxicity, environmental fate,
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HIC-Up
Welcome to HIC-Up, the Hetero-compound Information Centre - Uppsala, a freely accessible resource for structural biologists who are dealing dealing with hetero-compounds ("small molecules"). This service is provided and maintained by Gerard Kleywegt at th
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HIV/OI Chemical Biological Database
Anti-HIV / OI / TB Chemical Compound Database - Anti-HIV Cellular Data - Anti-HIV Enzyme Inhibition Data - Anti-Opportunistic Infection / TB Data - TB Drugs In Development - HIV / OI / TB Bibliographic Database - Chemical / Therapeutic Classes
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ICSD - Inorganic Crystal Structure Database
ICSD contains information on compounds of all inorganic crystal structure including pure elements, minerals, metals, and intermetallic compounds (with atomic coordinates, published since 1913). The data base contains 89 366 entries as of Dec 2005. It is
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KEGG LIGAND Database
KEGG LIGAND contains our knowledge on the universe of chemical substances and reactions that are relevant to life. It is a composite database currently consisting of COMPOUND, DRUG, GLYCAN, REACTION, RPAIR, and ENZYME databases. ENZYME is derived from the
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Ligand.Info: Molecule Database - download SDF
Ligand.Info is a compilation of various publicly available databases of small molecules such as ChemBank, ChemPDB, KEGG, NCI, AKos GmbH, Asinex Ltd, and TimTec. The total size of the Meta-Database is 1 million entries. The compound records contain calcula
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LMC Chemical Information Services at http://cactus.nci.nih.gov
A WWW browser to the new and enlarged collection of open NCI database compounds (>250,000 structures) with all kinds of nifty output features and links to other services for continued processing. See here for a partial list of new features.
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MutDB
The goal of MutDB is to annotate human variation data with protein structural information and other functionally relevant information, if available. The mutations are organized by gene. Click on the alphabet below to go alphabetically through the list of
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NCBI HomePage
Established in 1988 as a national resource for molecular biology information, NCBI creates public databases, conducts research in computational biology, develops software tools for analyzing genome data, and disseminates biomedical information - all for t
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NIST Chemical Kinetics Database
The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in
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NIST Chemistry WebBook
NIST Standard Reference Database Number 69, June 2005 Release.
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Novel Antibiotics DataBase
This resource is the full text searchable index of the Novel Antibiotics DataBase, which has been developed by and kindly provided from Japan Antibiotics Research Association. The database contains substances which have been first reported in the Journal
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Nucleic Acid Database (NDB)
The goal of the Nucleic Acid Database Project (NDB) is to assemble and distribute structural information about nucleic acids. The NDB was founded in 1992 by Helen M. Berman, Rutgers University, Wilma K. Olson, Rutgers University, and David Beveridge, Wesl
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RCSB Protein Data Bank
The RCSB PDB provides a variety of tools and resources for studying the structures of biological macromolecules and their relationships to sequence, function, and disease. This site offers tools for browsing, searching, and reporting that utilize the data
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science-softcon uv/vis spectra data base
The science-softCon "UV/Vis Spectra Data Base" on-line service was established in August 2000 and is subdivided into a Literature Service (this site) and a Spectra Service (see spectra-info). Both database services are operated in accordance to the "Open
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Search by structure database of available compounds - BioScreeni
Search 600,000 + Structures of Available Compounds and Submit Inquiry Online! If you are asked to install Java plug-in, click yes, download and install Java. When you are asked to grant JChem Java session, click "Grant Always". No registration. No subscri
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Super Ligands
Super Ligands, A PDB ligand database.This database contains small molecule structures occurring as ligands in the Protein Data Bank.
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The Dictionary of Commonly Cited Compounds
The Chapman Hall/CRC Dictionary of Commonly Cited Compounds is a carefully edited database containing the 25,000 most popular compounds as used by chemists. It contains the top 25,000 most commonly cited compounds in Chemical Abstracts, and covers drugs
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The PubChem Project
PubChem provides information on the biological activities of small molecules. It is a component of NIH's Molecular Libraries Roadmap Initiative.
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ZINC is not commercial - A free database for virtual screening
Welcome to ZINC, a free database of commercially-available compounds for virtual screening. ZINC contains over 3.3 million compounds in ready-to-dock, 3D formats. ZINC is provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at
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