PubChem

Integrates with PubChem chemical database to provide compound search, structure analysis, property calculation, bioassay data, safety information, and cross-references for drug discovery, chemical research, and regulatory compliance workflows.

This MCP server provides comprehensive access to the PubChem chemical database through 30 specialized tools covering compound search, structure analysis, property calculation, bioassay data, safety information, and cross-references to external databases. Built by Augmented Nature using TypeScript and the PubChem REST API, it enables chemical informatics workflows including similarity searches, ADMET prediction, drug-likeness assessment, toxicity analysis, and batch processing of up to 200 compounds. The implementation supports multiple search methods (name, SMILES, InChI, CAS numbers), provides detailed molecular descriptors and 3D conformer data, and integrates safety classifications with literature references, making it valuable for drug discovery, chemical research, regulatory compliance, and educational applications in chemistry and pharmacology.