search_by_cas_number
Find chemical compounds in PubChem's database using their CAS Registry Number to access detailed information for research or identification purposes.
Instructions
Search for compounds by CAS Registry Number
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| cas_number | Yes | CAS Registry Number (e.g., 50-78-2) |
Implementation Reference
- src/index.ts:954-956 (handler)The main handler function for the 'search_by_cas_number' tool. It currently returns a placeholder response indicating that CAS search is not yet implemented.
private async handleSearchByCasNumber(args: any) { return { content: [{ type: 'text', text: JSON.stringify({ message: 'CAS search not yet implemented', args }, null, 2) }] }; } - src/index.ts:417-427 (schema)The input schema definition for the 'search_by_cas_number' tool, specifying that it requires a 'cas_number' string parameter.
{ name: 'search_by_cas_number', description: 'Search for compounds by CAS Registry Number', inputSchema: { type: 'object', properties: { cas_number: { type: 'string', description: 'CAS Registry Number (e.g., 50-78-2)' }, }, required: ['cas_number'], }, }, - src/index.ts:748-749 (registration)The switch case in the CallToolRequestSchema handler that dispatches to the tool's handler function.
case 'search_by_cas_number': return await this.handleSearchByCasNumber(args); - src/index.ts:366-733 (registration)The ListToolsRequestSchema handler that registers/declares the 'search_by_cas_number' tool among others, including its schema.
private setupToolHandlers() { this.server.setRequestHandler(ListToolsRequestSchema, async () => ({ tools: [ // Chemical Search & Retrieval (6 tools) { name: 'search_compounds', description: 'Search PubChem database for compounds by name, CAS number, formula, or identifier', inputSchema: { type: 'object', properties: { query: { type: 'string', description: 'Search query (compound name, CAS, formula, or identifier)' }, search_type: { type: 'string', enum: ['name', 'smiles', 'inchi', 'sdf', 'cid', 'formula'], description: 'Type of search to perform (default: name)' }, max_records: { type: 'number', description: 'Maximum number of results (1-10000, default: 100)', minimum: 1, maximum: 10000 }, }, required: ['query'], }, }, { name: 'get_compound_info', description: 'Get detailed information for a specific compound by PubChem CID', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, format: { type: 'string', enum: ['json', 'sdf', 'xml', 'asnt', 'asnb'], description: 'Output format (default: json)' }, }, required: ['cid'], }, }, { name: 'search_by_smiles', description: 'Search for compounds by SMILES string (exact match)', inputSchema: { type: 'object', properties: { smiles: { type: 'string', description: 'SMILES string of the query molecule' }, }, required: ['smiles'], }, }, { name: 'search_by_inchi', description: 'Search for compounds by InChI or InChI key', inputSchema: { type: 'object', properties: { inchi: { type: 'string', description: 'InChI string or InChI key' }, }, required: ['inchi'], }, }, { name: 'search_by_cas_number', description: 'Search for compounds by CAS Registry Number', inputSchema: { type: 'object', properties: { cas_number: { type: 'string', description: 'CAS Registry Number (e.g., 50-78-2)' }, }, required: ['cas_number'], }, }, { name: 'get_compound_synonyms', description: 'Get all names and synonyms for a compound', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, // Structure Analysis & Similarity (5 tools) { name: 'search_similar_compounds', description: 'Find chemically similar compounds using Tanimoto similarity', inputSchema: { type: 'object', properties: { smiles: { type: 'string', description: 'SMILES string of the query molecule' }, threshold: { type: 'number', description: 'Similarity threshold (0-100, default: 90)', minimum: 0, maximum: 100 }, max_records: { type: 'number', description: 'Maximum number of results (1-10000, default: 100)', minimum: 1, maximum: 10000 }, }, required: ['smiles'], }, }, { name: 'substructure_search', description: 'Find compounds containing a specific substructure', inputSchema: { type: 'object', properties: { smiles: { type: 'string', description: 'SMILES string of the substructure query' }, max_records: { type: 'number', description: 'Maximum number of results (1-10000, default: 100)', minimum: 1, maximum: 10000 }, }, required: ['smiles'], }, }, { name: 'superstructure_search', description: 'Find larger compounds that contain the query structure', inputSchema: { type: 'object', properties: { smiles: { type: 'string', description: 'SMILES string of the query structure' }, max_records: { type: 'number', description: 'Maximum number of results (1-10000, default: 100)', minimum: 1, maximum: 10000 }, }, required: ['smiles'], }, }, { name: 'get_3d_conformers', description: 'Get 3D conformer data and structural information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, conformer_type: { type: 'string', enum: ['3d', '2d'], description: 'Type of conformer data (default: 3d)' }, }, required: ['cid'], }, }, { name: 'analyze_stereochemistry', description: 'Analyze stereochemistry, chirality, and isomer information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, // Chemical Properties & Descriptors (6 tools) { name: 'get_compound_properties', description: 'Get molecular properties (MW, logP, TPSA, etc.)', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, properties: { type: 'array', items: { type: 'string' }, description: 'Specific properties to retrieve (optional)' }, }, required: ['cid'], }, }, { name: 'calculate_descriptors', description: 'Calculate comprehensive molecular descriptors and fingerprints', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, descriptor_type: { type: 'string', enum: ['all', 'basic', 'topological', '3d'], description: 'Type of descriptors (default: all)' }, }, required: ['cid'], }, }, { name: 'predict_admet_properties', description: 'Predict ADMET properties (Absorption, Distribution, Metabolism, Excretion, Toxicity)', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, smiles: { type: 'string', description: 'SMILES string (alternative to CID)' }, }, required: [], }, }, { name: 'assess_drug_likeness', description: 'Assess drug-likeness using Lipinski Rule of Five, Veber rules, and PAINS filters', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, smiles: { type: 'string', description: 'SMILES string (alternative to CID)' }, }, required: [], }, }, { name: 'analyze_molecular_complexity', description: 'Analyze molecular complexity and synthetic accessibility', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'get_pharmacophore_features', description: 'Get pharmacophore features and binding site information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, // Bioassay & Activity Data (5 tools) { name: 'search_bioassays', description: 'Search for biological assays by target, description, or source', inputSchema: { type: 'object', properties: { query: { type: 'string', description: 'General search query' }, target: { type: 'string', description: 'Target protein or gene name' }, source: { type: 'string', description: 'Data source (e.g., ChEMBL, NCGC)' }, max_records: { type: 'number', description: 'Maximum number of results (1-1000, default: 100)', minimum: 1, maximum: 1000 }, }, required: [], }, }, { name: 'get_assay_info', description: 'Get detailed information for a specific bioassay by AID', inputSchema: { type: 'object', properties: { aid: { type: 'number', description: 'PubChem Assay ID (AID)' }, }, required: ['aid'], }, }, { name: 'get_compound_bioactivities', description: 'Get all bioassay results and activities for a compound', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, activity_outcome: { type: 'string', enum: ['active', 'inactive', 'inconclusive', 'all'], description: 'Filter by activity outcome (default: all)' }, }, required: ['cid'], }, }, { name: 'search_by_target', description: 'Find compounds tested against a specific biological target', inputSchema: { type: 'object', properties: { target: { type: 'string', description: 'Target name (gene, protein, or pathway)' }, activity_type: { type: 'string', description: 'Type of activity (e.g., IC50, EC50, Ki)' }, max_records: { type: 'number', description: 'Maximum number of results (1-1000, default: 100)', minimum: 1, maximum: 1000 }, }, required: ['target'], }, }, { name: 'compare_activity_profiles', description: 'Compare bioactivity profiles across multiple compounds', inputSchema: { type: 'object', properties: { cids: { type: 'array', items: { type: 'number' }, description: 'Array of PubChem CIDs (2-50)', minItems: 2, maxItems: 50 }, activity_type: { type: 'string', description: 'Specific activity type for comparison (optional)' }, }, required: ['cids'], }, }, // Safety & Toxicity (4 tools) { name: 'get_safety_data', description: 'Get GHS hazard classifications and safety information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'get_toxicity_info', description: 'Get toxicity data including LD50, carcinogenicity, and mutagenicity', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'assess_environmental_fate', description: 'Assess environmental fate including biodegradation and bioaccumulation', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'get_regulatory_info', description: 'Get regulatory information from FDA, EPA, and international agencies', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, // Cross-References & Integration (4 tools) { name: 'get_external_references', description: 'Get links to external databases (ChEMBL, DrugBank, KEGG, etc.)', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'search_patents', description: 'Search for chemical patents and intellectual property information', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, query: { type: 'string', description: 'Patent search query (alternative to CID)' }, }, required: [], }, }, { name: 'get_literature_references', description: 'Get PubMed citations and scientific literature references', inputSchema: { type: 'object', properties: { cid: { type: ['number', 'string'], description: 'PubChem Compound ID (CID)' }, }, required: ['cid'], }, }, { name: 'batch_compound_lookup', description: 'Process multiple compound IDs efficiently', inputSchema: { type: 'object', properties: { cids: { type: 'array', items: { type: 'number' }, description: 'Array of PubChem CIDs (1-200)', minItems: 1, maxItems: 200 }, operation: { type: 'string', enum: ['property', 'synonyms', 'classification', 'description'], description: 'Operation to perform (default: property)' }, }, required: ['cids'], }, }, ], }));