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Chemical Databases

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Directories of Commercial Chemicals (18)
MSDS (13)
Organic Chemistry (9)
Software (9)

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Abstract Database from Rapra - http://abstracts.rapra.net/
Subscription based online library providing information to rubber, plastic, and polymer industries.

Agency for Toxic Substances and Disease Registry - http://www.atsdr.cdc.gov/search
Searchable database for publications and resources about the effect of hazardous substances on public health and the environment.

CCOHS: Web Information Services - http://ccinfoweb.ccohs.ca/
Offers subscriptions to chemical databases as well as free access to Chemindex.

Chem Sources - http://www.chemsources.com/
Supplier information for approximately 200000 chemical compounds. Searching for compounds and supplier information is fee based.

ChemBank - http://chembank.med.harvard.edu/
Initiative for Chemical Genetics. Freely available collection of data about small molecules (over 2000 compounds) and resources for studying their properties, especially their effects on biology.

ChemExpo - http://www.chemexpo.com
News, stock reports, products, directories, classifieds, and profiles of commercially available chemical products; focus reports;

Chemical Abstracts Service (CAS) - http://www.cas.org/
Provides pathways to published research in the world's journal and patent literature through tools such as SciFinder, SciFinder Scholar and STN. CAS databases provide access to over 25 million documents, 26 million chemical substances, and 56 million sequences.

Chemical Kinetics and Thermochemistry Database for High-Temperature Materials Synthesis - http://www.ca.sandia.gov/HiTempThermo/
Free database containing thermochemistry data for over 400 compounds relevant to high-temperature processes used in materials synthesis. Searching by molecular formula.

ChemIDplus - http://chem.sis.nlm.nih.gov/chemidplus/
A free database of 350000 chemical compounds. Records consist of name, synonyms, CAS number, molecular formula, and direct links to biomedical resources. Included also over 100000 structures. Searchable by substructure with free Chime plugin.

CHEMnetBASE - http://chemnetbase.com
Online access to major chemical reference works from Chapman and Hall/CRC including Combined Chemical Dictionary (CCD), The Handbook of Chemistry and Physics, Polymers: A Property Database, Properties of Organic Compounds.

ChemSpider - Database of Chemical Structures and Property Predictions - http://www.chemspider.com/
ChemSpider is a free chemistry search engine which aggregates and indexes chemical structures and their associated information into a single searchable repository.

CML Reference Collection - http://www.randomfactory.com/cml.html
Commercial database of more than 120,000 3D molecular structures expressed in CML (Chemical Markup Language) format.

DDBST - Dortmund Data Bank and DDB Software Package - http://www.ddbst.de
Database of thermodynamic and transport properties of pure components and mixtures for use in process design and development and related software package.

Derwent World Patents Index - http://scientific.thomson.com/products/dwpi/
Comprehensive database of value-added patent documents. 1.5 million patent documents from 41 patent-issuing authorities are added into the database each year.

DETHERM Thermophysical Properties - http://i-systems.dechema.de/detherm
Thermophysical properties of pure substances and mixtures. Phase equilibrium data, caloric data, critical data, transport properties, electrolyte data. Data sets with descriptors and bibliographic references.

EaSI-Pro - http://www.easi-pro.com
On-line, fee-based database of dangerous substances and (inter)national legislation on 200.000 chemicals.

eMolecules: Searching the World's Chemistry - http://www.emolecules.com
Free chemical structure search engine. Millions of public domain structures. Very fast substructure searching. Results link to data about these structures. Searching for chemical names and synonyms. Finding commercial sources of chemical compounds from vendors worldwide.

ESIS: European chemical Substances Information System - http://ecb.jrc.it/esis/
Provides information on chemicals, related to: EINECS, ELINCS, HPVCs and LPVCs, Classification and Labeling, IUCLID Chemical Data Sheets, Risk Assessment.

FTIRsearch.com - http://ftirsearch.com
Search a database of 87,000 FTIR and Raman spectra using text or full spectral comparison. JAVA required.

Fydat - Physical Property Database - http://home.tiscali.cz:8080/~cz050233/indexe.html
Point properties and thermodynamic and transport properties of over 500 common organic compounds and gases. Program calculates mixture properties. Demo version available.

Hazardous Chemical Database - http://ull.chemistry.uakron.edu/erd/
Contains names, formulas and registry numbers for 1991 hazardous chemicals. This site was last updated in 1996.

http://pubchem.ncbi.nlm.nih.gov/ - http://pubchem.ncbi.nlm.nih.gov/
Free database of chemical structures of small organic molecules and information on their biological activities. Linked with NIH PubMed/Entrez information retrieval system.

http://solvdb.ncms.org/ - http://solvdb.ncms.org/
A free database of commercially available solvents searchable by many properties. Compiled by National Center for Manufacturing Sciences.

http://www.jaici.or.jp/english/ - http://www.jaici.or.jp/english/
JAICI is a not-for-profit scientific information service organization featuring, in particular, chemical expertise.

http://zinc.docking.org - http://zinc.docking.org
Free database of over 2.7 million commercially-available compounds for virtual screening in ready-to-dock, 3D format.

Indiana University Molecular Structure Center - http://www.iumsc.indiana.edu
Small molecule database of structures that have primarily been determined using single crystal X-ray diffraction. Features JAVA applets that can be used to orient and examine the molecule, and a dedicated Beowulf computer system to generate high quality rendered images. Currently contains over 2,500 molecules.

IRSLDB-Infrared and Raman Spectroscopy Literature Database - http://irsldb.pu-toyama.ac.jp/
Bibliography of infrared and Raman spectroscopy and its applications. Provides reference data (title, author(s), journal, page, date info.) collected from 123 journals, grouped into 129 classes.

IUPAC-NIST Solubility Data Series Database - http://srdata.nist.gov/solubility
Comprising 11 volumes from the IUPAC Solubility Data Series liquids with liquids. A limited number of multi-component (organic-water-salt) systems are also included.

LiqCryst - Online - http://liqcryst.chemie.uni-hamburg.de/en/lolas.php
Information about approximately 75000 compounds with liquid crystalline properties. Compound search is free, the compound data are fee based.

MALDI Database from NIST Polymers Division - http://polymers.msel.nist.gov/maldirecipes/
Database of methods, taken largely from the peer-review scientific literature, for matrix-assisted laser desorption ionization (MALDI) mass spectrometry of synthetic polymers.

MDLI Information Systems - http://www.mdli.com
Provider of chemical structural databases and information management software to the chemical, agrochemical, and pharmaceutical industry.

Munir's Pages - http://www.essiz.net/muniressiz/chimie/chimie.php
Database containing experimental LogP values together with 2D and calculated 3D structures of more than 500 chemical compounds.

Nanogen Index 2 - http://www.nanogens.co.uk/
Offers a book containing data on over 3000 pesticides and other environmental contaminants.

NCI-3D Database - http://chem.sis.nlm.nih.gov/nci3d/
A free database of more than 120000 substances with 2D and 3D information compiled from the National Cancer Institute. Searchable by substructure with free Chime plugin.

NIH Chemical Information - http://sis.nlm.nih.gov/chemical.html
Database of substances ranging from drugs to hazardous chemicals, maintained by the US National Library of Medicine, Bethesda, Maryland.

NIST Chemistry WebBook - http://webbook.nist.gov/chemistry/
Database of organic chemistry compounds, organized by species. Contains chemical and physical property data on over 30,000 compounds.

Organic Reactions on Wiley InterScience - http://www3.interscience.wiley.com/cgi-bin/mrwhome/107610747/HOME
Comprehensive database of important synthetic reactions, with all published examples of the topic reactions.

Organic Syntheses - http://www3.interscience.wiley.com/cgi-bin/mrwhome/104554793/HOME
Describes checked and edited experimental procedures, spanning a broad range of synthetic methodologies. CrossRef(R) and Chemport(R) enabled reference linking.

Organic Syntheses - http://orgsyn.org
Free electronic version of printed Organic Syntheses series - detailed reliable experimental methods for the synthesis of organic compounds.

Organic Synthesis series - http://www.exchemistry.com/orgsyntheses.html
All annual volumes of Organic Syntheses in ISIS/Base format. Checked and edited experimental synthetic procedures.

OSHA Search Page - http://www.osha.gov/pls/oshaweb/owasrch.full_site_search
Database of documents produced by Occupational Safety and Health Administration, including analytical methods and chemical sampling information.

Public Chromatography Applications Database - http://www.chromdb.com
Contains HPLC and GC applications provided by major vendors of chromatography equipment. Can be searched by numerous chromatographic parameters, as well as by structure, substructure, and structural similarity.

Query Chem - http://llama.med.harvard.edu/~jklekota/QueryChem.html
Chemical search engine powered by the Google Web API.

RADEN Data Bank - http://www.elch.chem.msu.ru/raden/
Is designed for compilation of experimental researches and calculations of the RADiative and ENergy parameters defining the distribution of intensity in electronic and vibrational spectra of diatomic molecules.

Reciprocal Net - http://www.reciprocalnet.org
Distributed database used by research crystallographers to store information about 3D molecular structures.

SDBS, Spectral Database for Organic Compounds - http://riodb01.ibase.aist.go.jp/sdbs/
Integrated spectral database system for organic compounds, which includes the following spectra - Electron Impact Mass (EI-MS), Fourier Transform Infrared (FT-IR), 1H and 13C NMR, Raman and Electron Spin Resonance (ESR).

Spectra databases for analytical laboratories - http://www.stjapan.de
ATR, FT IR, and Raman Spectra of chemicals and other compounds. Includes polymers, solvents, forensics, etc.

SPRESIweb - InfoChem GmbH - http://www.infochem.de
The new SpresiWeb developed by InfoChem is an integrated scientific database containing over 4.5 million molecules, 3.5 million reactions, 380,000 references, 98,000 patents covering years 1974 - 1999.

STM Data - http://www.wiley-vch.de/stmdata/
Data collections from Science, Technology and Medicine (STM): AntiBase (natural compound identifier), AmicBase (antimicrobial activity verifier), Mass Spectra (MS) of Pharmaceuticals and Agrochemicals, Infrared Spectra (IR) of Polymers.

Structure Database of Chemicals with Pharmaceutical Activity - http://www.3dchem.com/atoz.asp
Animations require the Chime plug-in to view. From Oxford University, UK.

Synthesis Reviews Database - http://www.thieme-chemistry.com/thieme-chemistry/journals/info/freedata/index.shtml
Free database of more than 16000 references to English review articles (from journals and books) of interest to synthetic organic chemists.

Synthetic Pages - http://www.syntheticpages.org/
Free interactive database of practical and reliable organic, organometallic and inorganic chemical syntheses submitted by synthetic chemists.

The ChemExper Chemicals Directory - http://www.chemexper.com/
A catalog of 60000 fine chemicals searchable for free using a chemist-friendly search engine. Products are listed with physical data including IR spectra and MSDS. Contributions to the database possible with dedicated (and free) program.

Thermodata - http://thermodata.online.fr/anglais.html
Databases and software for thermochemistry.

WebReactions - Organic Reaction Retrieval System - http://webreactions.net
Free reaction search system offering direct retrieval of reaction precedents. Search based on reaction types and bonding change.

Wiley Database of Polymer Properties - http://www3.interscience.wiley.com/cgi-bin/mrwhome/104554802/HOME
Physical property data for polymers commercially available, with experimentally determined and selected data for over 2,500 polymers. Derived from the Polymer Handbook.

Wiley's Scientific, Technical and Medicinal Databases - http://www3.interscience.wiley.com/browse/?type=DATABASE&titles=true
Databases covering spectroscopy (SpecInfo - NMR, MS, IR), compound chemistry (Organic Reactions, Organic Syntheses, EROS), materials properties, fundamental life sciences, and medicine.

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