PubChem

Tools

search Search chemical-identity records by free text and filters — exact lookup by CID, InChIKey or UNII, plus molecular formula, pharmacological action, substance, and a flag to restrict to no-CID DailyMed ingredients (biologics, mixtures).

semantic_search Search compounds by meaning across names and synonyms — useful for fuzzy name phrasing, blended with keyword search.

get Retrieve the full record for one compound by its record id (CID or a no-CID DailyMed ingredient) — title, synonyms, CID, InChIKey, UNII, molecular formula, pharmacological action, and the PubChem URL.

aggregate Count and group compounds by pharmacological action, substance, or whether they have a PubChem compound page.

resolve Normalize lay terms, synonyms and abbreviations to standard concepts for precise filtering across PolarisRay's sources.

Example questions

"What is the chemical identity (CID, InChIKey, UNII) of aspirin?"

"Resolve 'warfarin sodium' to its parent compound and formula."

"Which indexed substances are non-steroidal anti-inflammatory agents?"

"Look up the compound with this InChIKey and show its identifiers."

"What is the UNII for acetylsalicylic acid, and its pharmacological action?"

About this dataset

PubChem is the National Center for Biotechnology Information’s open chemistry database — the standard public reference for chemical substances and their identifiers. This connector uses PubChem as the missing dictionary for PolarisRay’s shared substance facet: it indexes one record per compound for the drug substances behind DailyMed’s labeled products, resolving a messy space of names, brands, salts and codes to one canonical identity.

Each record is a single preferred compound — PubChem CID, preferred title and a filtered synonym list, InChIKey, UNII, molecular formula, and the compound’s pharmacological action (its MeSH pharmacological-action classes, e.g. Anti-Inflammatory Agents, Non-Steroidal for aspirin). Salts are collapsed to their parent compound (the salt names survive as synonyms), so aspirin and aspirin sodium resolve to one substance rather than splitting. Drug substances that have no single PubChem compound — biologics, mixtures and organisms on DailyMed labels (insulin products, antibodies, pollens) — are kept as identity-only records so the substance facet stays complete.

Where DailyMed, FAERS and MAUDE describe events and labels for a drug, PubChem supplies the chemical identity of the substance itself — the join key that lets an assistant pivot from a name to every other source for the same compound. Disease and indication links are not part of PubChem’s data; they come from those event and label sources, reached through the shared substance facet.

What you can ask

Ask plain-English questions and the assistant translates them into structured lookups: resolve a drug name, brand or salt to its canonical compound; look up a substance by exact CID, InChIKey or UNII; filter by molecular formula or pharmacological action; or list substances in a pharmacological class. Each hit carries the official PubChem url — the parent-CID compound page, or a PubChem search link for the no-CID ingredients. Because PubChem shares PolarisRay’s substance facet, the resolved identity lines up with the same substance in FAERS, MAUDE, DailyMed, recalls and trials.

Search by meaning

In addition to exact lookup, you can search compounds by meaning across their names and synonyms — helpful when a name is phrased loosely. Note that this collection’s text is short identity text, so exact lookup (by CID / InChIKey / UNII / name) is usually the sharper tool; meaning-search is best for fuzzy phrasing.

Caveats

This is a chemical-identity dictionary, not an event or evidence source — a compound appearing here is not an adverse-event report, a recall or an approval, and record counts are counts of indexed substances, not of reports. Disease/indication links are not in PubChem’s data; use the event and label sources for those. The collection does not offer substructure or similarity search (that needs a dedicated chemistry engine). PubChem bulk data are public domain, but depositor-contributed records may carry their own rights, so only identifiers, names, formulas, pharmacological action and the official URL are stored — never structures or contributed free-text. Always confirm details against the primary PubChem compound page, and never treat chemical-identity data as medical advice.