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ChemSpider (BYOK) — connector documentation

  • MCP endpoint: https://byok-chemspider.connectorbay.com/mcp
  • REST API: POST https://byok-chemspider.connectorbay.com/v1/tools/{tool_name}, described by the OpenAPI 3.1 spec at https://byok-chemspider.connectorbay.com/openapi.json
  • Transport: Streamable HTTP, stateless, MCP specification 2025-06-18 or later
  • Authentication: your own ChemSpider RSC Compounds API key, sent in the X-Upstream-Key header of every request (never stored, logged or cached)
  • Health: https://byok-chemspider.connectorbay.com/health · Tool schemas: https://byok-chemspider.connectorbay.com/tools.json
  • Publisher: Unify Dynamics LLC · connectorbay.com/byok-chemspider · agent@connectorbay.com

What ChemSpider (BYOK) is for

ChemSpider (BYOK) lets an AI assistant read your own ChemSpider data through the ChemSpider API with a key you supply (RSC Compounds API key). Read-only: 9 tools (search_by_name, search_by_formula, search_by_mass, get_search_status, get_search_results, get_compound, get_external_references, list_data_sources, convert_identifier). The BYOK key travels with each request, is used for that one call only and is never stored, logged or cached; it is only ever sent to api.rsc.org. Unofficial connector by Unify Dynamics LLC: not affiliated with, endorsed by or sponsored by ChemSpider. ChemSpider and its logos are trademarks of their owners and are used only to say which service the connector works with.

Ask your assistant things like:

  • "Find the ChemSpider records for aspirin"
  • "Which compounds have the formula C5H5N?"
  • "Which compounds have a monoisotopic mass of about 164.1062?"
  • "Is my ChemSpider search finished?"
  • "Show the record ids found by my ChemSpider search"
  • "What are the formula, SMILES and InChIKey of ChemSpider record 2157?"

What it does

  • search_by_name: Start a ChemSpider search by compound name (3 to 4000 characters). Returns a query id; then call get_search_status and get_search_results with it.
  • search_by_formula: Start a ChemSpider search by molecular formula. Returns a query id; then call get_search_status and get_search_results with it.
  • search_by_mass: Start a ChemSpider search by monoisotopic mass within a tolerance range. Returns a query id; then call get_search_status and get_search_results with it.
  • get_search_status: Check whether a ChemSpider search started with a search tool is finished (status Queued, Processing, PartialResults, Complete, Failed or NotFound) and how many records it found.
  • get_search_results: Get the ChemSpider record ids found by a finished search (call get_search_status first); look the ids up with get_compound.
  • get_compound: Get a ChemSpider compound record by record id: common name, formula, SMILES, InChI, InChIKey, masses and reference counts for the requested fields.
  • get_external_references: List the external database records (source, external id and link) that a ChemSpider compound is cross-referenced to.
  • list_data_sources: List the names of the chemical databases ChemSpider aggregates, usable to restrict searches.
  • convert_identifier: Convert a chemical identifier between InChI, InChIKey, Mol and SMILES formats.

BYOK key

You bring your own ChemSpider RSC Compounds API key (https://developer.rsc.org/). Your assistant sends it in the X-Upstream-Key header with each request. ConnectorBay uses it for that one call only: it is never stored, logged or cached, never shown in an answer, and it is only sent to api.rsc.org over https, with no redirects followed. Create a key with the fewest permissions the tools need (read-only if the provider offers it), and revoke it at the provider whenever you like.

Data sources

Live from the ChemSpider API (api.rsc.org) with a BYOK key; documentation: https://developer.rsc.org/compounds-v1/apis. Endpoints checked against that documentation on 2026-10-16.

What it is not

Unofficial connector by Unify Dynamics LLC: not affiliated with, endorsed by or sponsored by ChemSpider. ChemSpider and its logos are trademarks of their owners and are used only to say which service the connector works with. It is read-only: it never creates, changes, sends or deletes anything in your ChemSpider account.

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