Substance Registry Services

Substance Registry Services

Chemistry online Resources

Link - http://iaspub.epa.gov/sor_internet/registry/substreg/home/overview/home.do

"Substance Registry Services (SRS) is the Environmental Protection Agency's (EPA) central system for information about substances that are tracked or regulated by EPA or other sources. It is the authoritative resource for basic information about chemicals, biological organisms, and other substances of interest to EPA and its state and tribal partners.

The SRS makes it possible to identify which EPA data systems, environmental statutes, or other sources have information about a substance and which synonym is used by that system or statute. It becomes possible therefore to map substance data across EPA programs regardless of synonym.

The system provides a common basis for identification of, and information about:

• Chemicals
• Biological organisms
• Physical properties
• Miscellaneous objects"[1]

1.http://iaspub.epa.gov/sor_internet/registry/substreg/home/overview/home.do


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CAS - Chemical Abstracts Service

CAS - Chemical Abstracts Service

Chemistry online Resources

Link - http://www.cas.org/index.html

"CAS is a team of scientists, creating and delivering the most complete and effective digital information environment for scientific research and discovery. CAS provides pathways to published research in the world's journal and patent literature - virtually everything relevant to chemistry plus a wealth of information in the life sciences and a wide range of other scientific disciplines - back to the beginning of the late 19th century.

CAS, a division of the American Chemical Society, provides the world's largest and most current collection of chemical and related scientific information, including the most authoritative collection of disclosed chemical substance information, the CAS Registry^SM. CAS combines these databases with advanced search and analysis technologies to deliver the most complete, crosslinked, and effective digital information environment for scientific research and discovery, including such products as SciFinder, STN, STN Express, and STN AnaVist^TM, among others"[1].

1. http://www.cas.org/aboutcas/index.html

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FTNMR Free Induction Decay Archive

FTNMR Free Induction Decay Archive

Chemistry online Resources

Link - http://rainier.chem.plu.edu/fid_archive.html

"In this archive you will find ¹H and ¹³C NMR free induction decay (FID) files of small organic molecules. The FID's in this archive were acquired on the 300 MHz broad band FTNMR spectrometer at Pacific Lutheran University and are available in the formats described below. This data is provided free as a service to the educational community. If you download and use this data we ask that you acknowledge the Pacific Lutheran University FTNMR FID Archive. Thank you.

A special section of this archive is dedicated to the NMR spectra used in Solomons and Fryhle Organic Chemistry, 7th Edition (John Wiley & Sons, Inc., New York, ©2000). The Solomons and Fryhle section of the archive is provided in cooperation with John Wiley & and Sons, Inc.

Free induction decay files may be downloaded for processing and viewing in either NUTS ( Acorn NMR) or Felix for Windows (Molecular Simulations, Inc.) format. Either program can be configured as a viewer in your WWW browser.

Another feature of the PLU FID Archive is a searchable database of 94 processed ¹H spectra in NUTS format, complete with structure image files. This feature has been provided by Acorn NMR and is available from the PLU chemistry ftp site (ftp.chem.plu.edu). The spectra and image files are compressed in a single 9.2 megabyte .zip file. Instructions for downloading and handling the .zip file are here. "[1]

1.http://rainier.chem.plu.edu/fid_archive.html

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Mineralogy Database

Mineralogy Database

Chemistry online Resources

Link - http://www.webmineral.com/

"Mineral data for individual species are linked to mineral tables by crystallography, crystal structures, X-Ray powder diffraction, chemical composition, physical and optical properties, Dana's New classification, Strunz classification, mineral specimen images, and alphabetical listings of mineral species. There also are extensive links to other external sources of mineral data and information"[1].
1.http://www.webmineral.com/

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Crystallography Open Database

Crystallography Open Database

Chemistry online Resources

Link - http://www.crystallography.net/index.php

All data on this site have been placed in the public domain by the contributors

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ChemSpider

ChemSpider

Chemistry online Resources

Link - http://www.chemspider.com/

"ChemSpider is a free access service providing a structure centric community for chemists. Providing access to millions of chemical structures and integration to a multitude of other online services ChemSpider is the richest single source of structure-based chemistry information"[1].
1.http://www.chemspider.com/

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AffinDB - affinity data for protein-ligand complexes

AffinDB - affinity data for protein-ligand complexes

Chemistry online Resources

Link - http://pc1664.pharmazie.uni-marburg.de/affinity/index.php

"The Affinity Database 'AffinDB' contains affinity data for protein-ligand complexes of the PDB. Its purpose is to provide direct and free access to the experimental affinity of a given complex structure.
As of Wednesday, December 03rd, 2008, AffinDB contains 748 affinity values covering 474 different PDB complexes. More than one affinity value may be associated with a single PDB complex, which is most frequently due to multiple references reporting affinity data for the same complex"[1].
1.http://pc1664.pharmazie.uni-marburg.de/affinity/index.php

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WebReactions - Organic Chemistry

WebReactions - Organic Chemistry

Chemistry online Resources

Link - http://webreactions.net/index.html

In WebReactions the database entries are taxonomically indexed with these successively nested subheadings:

• rigorous digital generalization of the reaction class and type
• the nature of substitution surrounding the reaction center
• the nature of entering and/or leaving groups
• features in the reactant which remain unchanged in the reaction

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Organic Syntheses

Organic Syntheses

Chemistry online Resources

Link - http://www.orgsyn.org/

"Since 1921, Organic Syntheses has provided the chemistry community with annual collections of detailed, reliable, and carefully checked procedures for the synthesis of organic compounds. Some procedures describe practical methods for the preparation of specific compounds of interest, while other procedures illustrate important synthetic methods with general utility. Each procedure is written in considerably more detail as compared to typical experimental procedures in other journals, and each reaction and all characterization data has been carefully "checked" for reproducibility in the laboratory of a member of the Board of Editors"[1].
1.http://www.orgsyn.org/

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BRENDA - Enzyme Database

BRENDA - Enzyme Database

Chemistry Online Resources

Link - http://www.brenda-enzymes.info/

"BRENDA is the main collection of enzyme functional data available to the scientific community. It is available free of charge for via the internet (www.brenda-enzymes.info) and as an in-house database for commercial users (requests to our distributor Biobase).
BRENDA is maintained and developed at the Institute of Biochemistry and Bioinformatics at the Technical University of Braunschweig, Germany. Data on enzyme function are extracted directly from the primary literature by scientists holding a degree in Biology or Chemistry. Formal and consistency checks are done by computer programs, each data set on a classified enzyme is checked manually by at least one biologist and one chemist.

It should be mentioned here that the data are extracted from literature and critically evaluated by qualified scientists. On the other hand the original authors' nomenclature for enzyme forms and subunits is retained as is their nomenclature for organisms and strains even if the organism is reclassified in the meantime. In order to keep the tables concise redundant information is avoided as far as possible (e.g. if Km values are measured in the presence of an obvious cosubstrate, only the name of the cosubstrate is given in parentheses as a commentary without reference to its specific role)"[1].
1.http://www.brenda-enzymes.info/

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Biochemical Pathways Database under C@ROL

Biochemical Pathways Database under C@ROL

Chemistry Online Resources

Link - http://www2.chemie.uni-erlangen.de/services/biopath/index.html

"BioPath is a database of biochemical pathways that provides access to metabolic transformations and cellular regulations derived from the Roche Applied Science "Biochemical Pathways" wall chart.

BioPath contains a library of cross-linked biochemical molecules and reactions. All structure and reaction information is stored on an atomic level allowing the direct access to all atoms and bonds of all metabolites and to the bonds broken and made during an enzymatic reaction.

BioPath is designed to support scientists to understand the impact of gene regulations on biological systems for drug target identification and provides the following features:

• 1,175 molecules with connection tables including stereochemical information
• 1,545 biochemical reactions stoichiometrically balanced, with marked reaction centers and atom-atom mapping numbers between educts and products
• 1,000 unique enzymes represented by names and EC numbers
• 202 pathways represented by names
• Covered organism: prokaryotes, plants, yeasts and animals, general pathways
• Subcellular localization of pathways (cytosol, chloroplasts, mitochondria, ...)"[1]

1.http://www2.chemie.uni-erlangen.de/services/biopath/index.html

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IUPAC-NIST Solubility Database

IUPAC-NIST Solubility Database

Chemistry Online Resources

Link - http://srdata.nist.gov/solubility/intro.aspx

"A database containing solubilities originally published in the IUPAC (International Union for Pure and Applied Chemistry) - NIST Solubility Data Series is now available online.

Mutual solubilities and liquid-liquid equilibria of binary, ternary and quaternary systems are presented. Typical solvents and solutes include water, sea water, heavy water, inorganic compounds, and a variety of organic compounds such as hydrocarbons, halogenated hydrocarbons, alcohols, acids, esters and nitrogen compounds. For many systems, sufficient data were available to allow critical evaluation. Data are expressed as mass and mole fractions as well as the originally reported units"[1].
1.http://srdata.nist.gov/solubility/intro.aspx

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Computational Chemistry Comparison and Benchmark DataBase

Computational Chemistry Comparison and Benchmark DataBase

Chemistry Online Resources

Link - http://cccbdb.nist.gov/default.htm

The CCCBDB (Computational Chemistry Comparison and Benchmark DataBase) contains links to Experimental and computational thermochemical data for a selected set of 788 gas-phase atoms and molecules.
Tools for comparing experimental and computational ideal-gas thermochemical properties.

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ChemBank

ChemBank - Database

Chemistry Online Resources

Link - http://chembank.broad.harvard.edu/

"ChemBank is a public, web-based informatics environment created by the Broad Institute's Chemical Biology Program and funded in large part by the National Cancer Institute's Initiative for Chemical Genetics (ICG). This knowledge environment includes freely available data derived from small molecules and small-molecule screens, and resources for studying the data so that biological and medical insights can be gained. ChemBank is intended to guide chemists synthesizing novel compounds or libraries, to assist biologists searching for small molecules that perturb specific biological pathways, and to catalyze the process by which drug hunters discover new and effective medicines.

ChemBank stores an increasingly varied set of cell measurements derived from, among other biological objects, cell lines treated with small molecules. Analysis tools are available and are being developed that allow the relationships between cell states, cell measurements and small molecules to be determined. Currently, ChemBank stores information on hundreds of thousands of small molecules and hundreds of biomedically relevant assays that have been performed at the ICG in collaborations involving biomedical researchers worldwide. These scientists have agreed to perform their experiments in an open data-sharing environment.

The goals of ChemBank are to provide life scientists unfettered access to biomedically relevant data and tools heretofore available almost exclusively in the private sector. We intend for ChemBank to be a planning and discovery tool for chemists, biologists, and drug hunters anywhere, with the only necessities being a computer, access to the Internet, and a desire to extract knowledge from public experiments whose greatest value is likely to reside in their collective sum"[1].
1.http://chembank.broad.harvard.edu/

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DrugBank

DrugBank - Database

Chemistry Online Resources

Link - http://www.drugbank.ca/index.html

"The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. The database contains nearly 4800 drug entries including >1,350 FDA-approved small molecule drugs, 123 FDA-approved biotech (protein/peptide) drugs, 71 nutraceuticals and >3,243 experimental drugs. Additionally, more than 2,500 non-redundant protein (i.e. drug target) sequences are linked to these FDA approved drug entries. Each DrugCard entry contains more than 100 data fields with half of the information being devoted to drug/chemical data and the other half devoted to drug target or protein data"[1].
1.http://www.drugbank.ca/index.html

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Chemical Structure Lookup Service 2008

Chemical Structure Lookup Service 2008

Chemistry Online Resources

Link - http://cholla.chemnavigator.com/cgi-bin/lookup/search

Release 09/2008: search in 57 million indexed structures from over 100 databases (40 million unique structures)

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Compendium of Pesticide Common Names

Compendium of Pesticide Common Names

Chemistry Online Resources

Link - http://www.alanwood.net/pesticides/

"For purposes of trade, registration and legislation, and for use in popular and scientific publications, pesticides need names that are short, distinctive, non-proprietary and widely-accepted. Systematic chemical names are rarely short and are not convenient for general use, and so standards bodies assign common names to the active ingredients of pesticides. More than 1100 of these official pesticide names have been assigned by the International Organization for Standardization (ISO), in accordance with an established system of nomenclature.

This Compendium is believed to be the only place where all of the ISO-approved standard names of chemical pesticides are listed. It also includes approved names from national and international bodies for pesticides that do not have ISO names"[1].
1.http://www.alanwood.net/pesticides/

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ChemExper Chemical Directory

ChemExper Chemical Directory

Chemistry Online Resources

Link - http://www.chemexper.com/

"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. The directory can be searched by registry number, molecular formula, chemical name or synonyms in different languages as well as by physical and chemical characteristics and combinations of those data. The ChemExper Chemical Directory may also be searched by substructure"[1].
1.http://www.chemexper.com/

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BioCyc Open Chemical Database

BioCyc Open Chemical Database

Chemistry Online Resources

Link - http://biocyc.org/open-compounds.shtml

"The BioCyc Open Chemical Database (BOCD) is a collection of chemical compound data from the BioCyc databases. Most of the compounds act as substrates in enzyme-catalyzed metabolic reactions, but some compounds serve as enzyme activators, inhibitors, or cofactors. Chemical structures are provided for the majority of compounds. The compounds include extensive lists of synonyms, and have undergone several types of quality control, including validation by a reaction-balance checker applied to the BioCyc databases.

Unlike other DBs in the BioCyc collection, BOCD is not a full Pathway/Genome Database. It contains only chemical compounds. It is also not species specific"[1].
1.http://biocyc.org/open-compounds.shtml

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NIST Chemistry WebBook

NIST Chemistry WebBook

Chemistry online Resources

Link - http://webbook.nist.gov/chemistry/

"This site provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program.

The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.

The NIST Chemistry WebBook was developed in part with funds from the Systems Integration for Manufacturing Applications (SIMA) program at NIST"[1].
1.http://webbook.nist.gov/chemistry/


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