Chemical substances

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href="../topic/Q113145171">Chemical substances</a></h1> <div class="container"> <h2>Examples</h2> <div class="card-deck mb-3"> <div class="card mb-4 box-shadow"> <div class="card-header"> <h4 class="my-0 font-weight-normal">Single items</h4> </div> <div class="card-body"> <dl> <dt><a href="Q18216">aspirin</a></dt> <dd> View information about the painkiller aspirin. </dd> <dt><a href="Q2270">benzene</a></dt> <dd> View information about the chemical benzene. </dd> <dt><a href="Q159683">citric acid</a></dt> <dd> View information about the chemical citric acid. </dd> <dt><a href="Q20035886">L-proline</a></dt> <dd> View information about the natural amino acid L-proline </dd> <dt><a href="Q23118">LSD</a></dt> <dd> View information about the drug LSD. </dd> </dl> </div> </div> <div class="card mb-4 box-shadow"> <div class="card-header"> <h4 class="my-0 font-weight-normal">Redirecting</h4> </div> <div class="card-body"> <p>If you know the identifier, then Scholia can make a lookup based on the identifier:</p> <dl> <dt><a href="../pubchem/14123361">pubchem/14123361</a></dt> <dd>Look up PubChem CID 14123361. This will identify tetra-tert-butylmethane and redirect to its Scholia page.</dd> <dt><a href="../cas/50-00-0">cas/50-00-0</a></dt> <dd>Look up CAS 50-00-0. This will identify formaldehyde and redirect to its Scholia page.</dd> <dt><a href="../inchikey/QTBSBXVTEAMEQO-UHFFFAOYSA-N">inchikey/QTBSBXVTEAMEQO-UHFFFAOYSA-N</a></dt> <dd>Redirect also works for InChIKeys, here for acetic acid.</dd> <dt><a href="../lipidmaps/LMFA00000007">lipidmaps/LMFA00000007</a></dt> <dd>And for LIPID MAPS identifiers</dd> </dl> </div> </div> <div class="card mb-4 box-shadow"> <div class="card-header"> <h4 class="my-0 font-weight-normal">ChemCuration</h4> </div> <div class="card-body"> <p>There is always more information about chemicals that can be added. This section adds some useful resource for chemistry curation:</p> <dl> <dt><a href="https://www.wikidata.org/wiki/Wikidata:Database_reports/Constraint_violations/P662">PubChem CID violations</a></dt> <dd>This page shows CIDs linked to more than one Wikidata item (a "Unique value" violation) and Wikidata items with more than one CID ("Single value" violations).</dd> </dl> <dl> <dt><a href="./curation">Curation of physicochemical properties</a></dt> <dd>This page shows lists of compounds with missing or incomplete information regarding propephysicochemical properties, like boiling points.</dd> </dl> </div> </div> </div> </div> <div class="container"> <h2 id="statistics">Statistics</h2> <table class="table table-hover" id="statistics-table"></table> </div> </div> </div> <div class="container footer"> <hr> Data from <a href="https://www.wikidata.org">Wikidata</a> and <a href="https://en.wikipedia.org">English Wikipedia</a> | Code from <a href="https://github.com/WDscholia/scholia">GitHub repository</a> | Hosted on <a href="https://toolforge.org/">Wikimedia Toolforge</a>, a <a href="https://wikimediafoundation.org">Wikimedia Foundation</a> service | License for content: CC0 for data, CC-BY-SA for text and media | Report technical problems at Scholia's <a href="https://github.com/WDscholia/scholia/issues">Issues</a> GitHub page. | Follow us on <a href="https://wikis.world/@wdscholia">Mastodon</a>. <hr> </div> <script src="/static/jquery.min.js"></script> <script src="/static/js/popper.min.js"></script> <script src="/static/js/bootstrap.min.js"></script> <script type="text/javascript" src="/static/d3.v5.min.js"></script> <script type="text/javascript" src="/static/d3-scale-chromatic.v1.min.js"></script> <script type="text/javascript" src="/static/jquery.dataTables.min.js"></script> <script type="text/javascript" src="/static/scholia.js"></script> <script type="text/javascript" src="/static/bootstrap-autocomplete.min.js"></script> <script type="text/javascript"> $(document).ready(function () { $('#searchterm').autoComplete({ minLength: 2, resolver: 'custom', events: { search: debounce((searchTerm, callback) => { var url = "https://www.wikidata.org/w/api.php?callback=?"; var settings = { dataType: 'jsonp', data: { search: searchTerm, action: "wbsearchentities", language: "en", uselang: "en", format: "json", strictlanguage: true } }; $.ajax(url, settings).then(function (data) { if (data.search.length) { let results = ['Show all results for "' + searchTerm + '"'] for (let item of data.search) { results.push(item.label + " - " + item.description + " (" + item.title + ")"); } callback(results) } else { callback([]) } }).fail(function (jqXHR, textStatus, errorThrown) { callback(["Search failed"]) console.error("Search failed. " + textStatus + " " + errorThrown) }); }, 200) } }); $("#searchterm").on("autocomplete.select", (event, item) => { handleSearch(item) }); $("#searchterm").on("keydown", function (event) { switch (event.key) { case "Enter": handleSearch(this.value); break; default: } }); $("#searchbutton").on("click", () => { handleSearch(document.getElementById("searchterm").value) }) function handleSearch(item) { // headerSearch and authorIndexAutocomplete reference where the two formats come from let headerSearch = item.match(/ $(Q\d+)$$/); if (headerSearch) { window.location.href = "/" + headerSearch[1]; } else { let authorIndexAutocomplete = item.match(/\/\w+\/Q\d+$/); if (authorIndexAutocomplete) { window.location.href = item; } else { let search_text = item.match(/Show all results for "(.+)"$/) if (search_text) { window.location.href = "/search?q=" + search_text[1]; } else { window.location.href = "/search?q=" + item; } } } } function debounce(callback, wait) { let timeout; return (...args) => { clearTimeout(timeout); timeout = setTimeout(function () { callback.apply(this, args); }, wait); }; } // Add table of content var headings = document.querySelectorAll("h2,h3"); if (headings.length >= 3) { var tocParent = document.createElement("div"); tocParent.className = "table-of-contents" var toc = document.createElement("div"); tocTitle = document.createElement("b"); tocTitle.innerText = "Table of Contents" toc.appendChild(tocTitle) var tocList = document.createElement("ul"); var sublist = ""; for (let i = 0; i < headings.length; i++) { const element = headings[i]; if (!element.id) { element.id = element.innerText.replaceAll(" ", "-"); } if (element.tagName === "H3" && !sublist) { var sublist = document.createElement("ul"); } tocListItem = document.createElement("li"); tocEntry = document.createElement("a"); tocEntry.setAttribute("href", "#" + element.id); tocEntry.innerText = headings[i].innerText; tocListItem.appendChild(tocEntry); if (element.tagName === "H3") { sublist.appendChild(tocListItem); if (i == headings.length - 1) { tocList.appendChild(sublist); } } else { if (sublist) { tocList.appendChild(sublist); sublist = ""; } tocList.appendChild(tocListItem); } } toc.appendChild(tocList) var itemImage = document.createElement("img"); itemImage.id = "item-image"; itemImage.alt = ""; itemImage.href = ""; itemImage.onclick = function () { window.location.href = itemImage.href; }; tocParent.appendChild(toc); tocParent.appendChild(itemImage); document.querySelector("h2").insertAdjacentElement("beforebegin", tocParent) itemImage.height = toc.clientHeight } // Add anchor links to all headings var headers = document.querySelectorAll('h2[id], h3[id]') if (headers) { headers.forEach(element => { var title = element.innerText; element.removeChild(element.childNodes[0]) element.insertAdjacentHTML('afterbegin', `<a href="#${element.id}" class="hlink" ariaLabel="Anchor">${title}</a>`) }) } // statistics table sparqlToDataTable2("", "", `# tool: scholia SELECT (xsd:integer(?count_) AS ?count) (CONCAT("Total chemicals with ", ?description_) AS ?description) WHERE { BIND("haswbstatement:P31=Q113145171|P31=Q59199015" AS ?constraint) VALUES (?description_ ?property_query_term) { ("or without stereochemistry" "") ("fully defined stereochemistry" "P31=Q113145171") ("undefined stereochemistry" "P31=Q59199015") ("CAS registry number" "P231") ("canonical SMILES" "P233") ("InChI" "P234") ("InChIKey" "P235") ("chemical formula" "P274") # ("ChEMBL ID" "P592") # limit IDs # ("ChemSpider ID" "P661") # limit IDs ("PubChem ID" "P662") # ("KEGG ID" "P665") # limit IDs ("ChEBI ID" "P683") ("found in taxon" "P703") ("isomeric SMILES" "P2017") # ("ZINC ID" "P2084") # limit IDs ("crystal structure" "haswbstatement:P3636|P11375") ("safety classification and labelling" "P4952") ("mass spectrum" "haswbstatement:P4964|P6689|P12472") # ("SMARTS notation" "P8533") # not for now ("NMR spectrum" "P9405") # hacky way to get quantity properties. 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Chemical substances - Scholia