ChemSpider is a database of chemicals. ChemSpider is owned by the

Royal Society of Chemistry The Royal Society of Chemistry (RSC) is a learned society (professional association) in the United Kingdom with the goal of "advancing the chemical sciences". It was formed in 1980 from the amalgamation of the Chemical Society, the Royal Instit ...

Database

The database contains information on more than 100 million

molecule A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and bioche ...

s from over 270 data sources including: * EPA DSSTox *

U.S. Food and Drug Administration The United States Food and Drug Administration (FDA or US FDA) is a federal agency of the Department of Health and Human Services. The FDA is responsible for protecting and promoting public health through the control and supervision of food ...

(FDA) * Human Metabolome Database * Journal of Heterocyclic Chemistry *

KEGG KEGG (Kyoto Encyclopedia of Genes and Genomes) is a collection of databases dealing with genomes, biological pathways, diseases, drugs, and chemical substances. KEGG is utilized for bioinformatics research and education, including data analysis i ...

* KUMGM * LeadScope * LipidMAPS * Marinlit *

MDPI MDPI (Multidisciplinary Digital Publishing Institute) is a publisher of open access scientific journals. Founded by Shu-Kun Lin as a chemical sample archive, it now publishes over 390 peer-reviewed, open access journals. MDPI is the largest op ...

* MICAD * MLSMR * MMDB * MOLI * MTDP * Nanogen * Nature Chemical Biology * NCGC *

NIAID The National Institute of Allergy and Infectious Diseases (NIAID, ) is one of the 27 institutes and centers that make up the National Institutes of Health (NIH), an agency of the United States Department of Health and Human Services (HHS). NIAID' ...

National Institutes of Health The National Institutes of Health, commonly referred to as NIH (with each letter pronounced individually), is the primary agency of the United States government responsible for biomedical and public health research. It was founded in the late ...

(NIH) * NINDS Approved Drug Screening Program * NIST * NIST Chemistry WebBook * NMMLSC * NMRShiftDB * PANACHE * PCMD * PDSP * Peptides * Prous Science Drugs of the Future * QSAR * R&D Chemicals * San Diego Center for Chemical Genomics * SGCOxCompounds, SGCStoCompounds * SMID * Specs * Structural Genomics Consortium * SureChem * Synthon-Lab * Thomson Pharma * Total TOSLab Building-Blocks * UM-BBD * UPCMLD * UsefulChem * Web of Science * xPharm Each chemical is given a

unique identifier A unique identifier (UID) is an identifier that is guaranteed to be unique among all identifiers used for those objects and for a specific purpose. The concept was formalized early in the development of computer science and information systems ...

, which forms part of a corresponding URL. For example,

acetone Acetone (2-propanone or dimethyl ketone), is an organic compound with the formula . It is the simplest and smallest ketone (). It is a colorless, highly volatile and flammable liquid with a characteristic pungent odour. Acetone is miscib ...

is 175, and thus has the URL http://www.chemspider.com/Chemical-Structure.175.html

Crowdsourcing

The ChemSpider database can be updated with user contributions including

chemical structure A chemical structure determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of ...

deposition, spectra deposition and user curation. This is a crowdsourcing approach to develop an online chemistry database. Crowdsourced based curation of the data has produced a dictionary of chemical names associated with chemical structures that has been used in

text-mining Text mining, also referred to as ''text data mining'', similar to text analytics, is the process of deriving high-quality information from text. It involves "the discovery by computer of new, previously unknown information, by automatically extract ...

applications of the biomedical and chemical literature. However, database rights are not waived and a

data dump A database dump contains a record of the table structure and/or the data from a database and is usually in the form of a list of SQL statements ("SQL dump"). A database dump is most often used for backing up a database so that its contents can b ...

is not available; in fact, the FAQ even states that only limited downloads are allowed: therefore the right to fork is not guaranteed and the project can't be considered free/

open Open or OPEN may refer to: Music * Open (band), Australian pop/rock band * The Open (band), English indie rock band * ''Open'' (Blues Image album), 1969 * ''Open'' (Gotthard album), 1999 * ''Open'' (Cowboy Junkies album), 2001 * ''Open'' ( ...

Searching

A number of available search modules are provided: * The ''standard search'' allows querying for

systematic name A systematic name is a name given in a systematic way to one unique group, organism, object or chemical substance, out of a specific population or collection. Systematic names are usually part of a nomenclature. A semisystematic name or semitrivial ...

trade name A trade name, trading name, or business name, is a pseudonym used by companies that do not operate under their registered company name. The term for this type of alternative name is a "fictitious" business name. Registering the fictitious name w ...

s and synonyms and registry numbers * The ''advanced search'' allows interactive searching by chemical structure, chemical substructure, using also molecular formula and

molecular weight A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and bioch ...

range, CAS numbers, suppliers, etc. The search can be used to widen or restrict already found results. * Structure searching on mobile devices can be done using free apps for

iOS iOS (formerly iPhone OS) is a mobile operating system created and developed by Apple Inc. exclusively for its hardware. It is the operating system that powers many of the company's mobile devices, including the iPhone; the term also include ...

(iPhone/iPod/iPad) and for the

Android (operating system) Android is a mobile operating system based on a modified version of the Linux kernel and other open-source software, designed primarily for touchscreen mobile devices such as smartphones and tablets. Android is developed by a consortium of ...

Chemistry document mark-up

The ChemSpider database has been used in combination with

text mining Text mining, also referred to as ''text data mining'', similar to text analytics, is the process of deriving high-quality information from text. It involves "the discovery by computer of new, previously unknown information, by automatically extract ...

as the basis of chemistry document markup. ChemMantis, the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an integrated system between chemistry documents and information look-up via ChemSpider into over 150 data sources.

History

ChemSpider was acquired by the

(RSC) in May, 2009. Prior to the acquisition by RSC, ChemSpider was controlled by a private corporation, ChemZoo Inc. The system was first launched in March 2007 in a

beta release A software release life cycle is the sum of the stages of development and maturity for a piece of computer software ranging from its initial development to its eventual release, and including updated versions of the released version to help impro ...

form and transitioned to release in March 2008.

Services

A number of services are made available online. These include the conversion of chemical names to

s, the generation of

SMILES The simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors f ...

and InChI strings as well as the prediction of many physicochemical parameters and integration to a web service allowing

NMR Nuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with ...

prediction.

SyntheticPages

SyntheticPages is a free interactive database of

synthetic chemistry As a topic of chemistry, chemical synthesis (or combination) is the artificial execution of chemical reactions to obtain one or several product (chemistry), products. This occurs by physics, physical and chemical manipulations usually involving o ...

procedures operated by the

. Users submit synthetic procedures which they have conducted themselves for publication on the site. These procedures may be original works, but they are more often based on literature reactions.

Citations A citation is a reference to a source. More precisely, a citation is an abbreviated alphanumeric expression embedded in the body of an intellectual work that denotes an entry in the bibliographic references section of the work for the purpose of ...

to the original published procedure are made where appropriate. They are checked by a scientific editor before posting. The pages do not undergo formal

peer-review Peer review is the evaluation of work by one or more people with similar competencies as the producers of the work ( peers). It functions as a form of self-regulation by qualified members of a profession within the relevant field. Peer revie ...

like a scientific journal article but comments can be made by logged-in users. The comments are also moderated by scientific editors. The intention is to collect practical experience of how to conduct useful

chemical synthesis As a topic of chemistry, chemical synthesis (or combination) is the artificial execution of chemical reactions to obtain one or several products. This occurs by physical and chemical manipulations usually involving one or more reactions. In mod ...

in the lab. While experimental methods published in an ordinary

academic journal An academic journal or scholarly journal is a periodical publication in which scholarship relating to a particular academic discipline is published. Academic journals serve as permanent and transparent forums for the presentation, scrutiny, and ...

are listed formally and concisely, the procedures in ChemSpider SyntheticPages are given with more practical detail. Informality is encouraged. Comments by submitters are included as well. Other publications with comparable amounts of detail include ''

Organic Syntheses ''Organic Syntheses'' is a peer-reviewed scientific journal that was established in 1921. It publishes detailed and checked procedures for the synthesis of organic compounds. A unique feature of the review process is that all of the data and ex ...

'' and '' Inorganic Syntheses''. The SyntheticPages site was originally set up by Professors Kevin Booker-Milburn (

University of Bristol , mottoeng = earningpromotes one's innate power (from Horace, ''Ode 4.4'') , established = 1595 – Merchant Venturers School1876 – University College, Bristol1909 – received royal charter , type ...

), Stephen Caddick (

University College London , mottoeng = Let all come who by merit deserve the most reward , established = , type = Public research university , endowment = £143 million (2020) , budget = ...

), Peter Scott (

University of Warwick , mottoeng = Mind moves matter , established = , type = Public research university , endowment = £7.0 million (2021) , budget = £698.2 million (2020� ...

) and Dr Max Hammond. In February 2010 a merger was announced with the Royal Society of Chemistry's chemical structure search engine ChemSpider and the formation of ChemSpider, SyntheticPages (CS, SP).

Open PHACTS

ChemSpider served as the chemical compound repository as part of the Open PHACTS project, an Innovative Medicines Initiative. Open PHACTS developed to open standards, with an open access, semantic web approach to address bottlenecks in small molecule drug discovery - disparate information sources, lack of standards and information overload.

References

{{DEFAULTSORT:Chemspider Chemical databases Websites which use Wikipedia Internet properties established in 2007 Royal Society of Chemistry Biological databases