# PubChem compound properties

Chemical identity and computed properties of a compound by name, PubChem CID or InChIKey: CID, title, IUPAC name, formula, molecular weight, SMILES, InChIKey. Needs identifier.

Chemical identity and computed properties of a compound by name, PubChem CID or InChIKey: CID, title, IUPAC name, formula, molecular weight, SMILES, InChIKey, XLogP, TPSA, hydrogen bond counts. Use the CID with pubchem/compound-safety.

- Tool ID: `pubchem/compound-properties`
- Provider: [PubChem](/providers/pubchem.md)
- Capability: [Knowledge & research](/tools/knowledge.md)
- Price: no charge per call
- Authentication: an authorised Agentik workspace is required for execution, including zero-price tools.

## Pricing contract

No charge per call. A workspace is still needed so your agent can call it.


```json
{
  "model": "per_call",
  "amountUsd": 0
}
```

## Complete input schema


```json
{
  "type": "object",
  "properties": {
    "namespace": {
      "type": "string",
      "enum": [
        "name",
        "cid",
        "inchikey"
      ],
      "default": "name",
      "description": "Identifier type, e.g. 'name'"
    },
    "identifier": {
      "type": "string",
      "minLength": 1,
      "maxLength": 200,
      "description": "Compound name, CID or InChIKey, e.g. 'caffeine' or '2519'"
    },
    "properties": {
      "type": "string",
      "pattern": "^[A-Za-z0-9]+(,[A-Za-z0-9]+){0,30}$",
      "default": "Title,IUPACName,MolecularFormula,MolecularWeight,SMILES,InChIKey,XLogP,TPSA,HBondDonorCount,HBondAcceptorCount,Charge",
      "description": "Comma-separated PUG REST property names, e.g. 'MolecularFormula,MolecularWeight,IUPACName'"
    }
  },
  "required": [
    "identifier"
  ],
  "additionalProperties": false
}
```

## Published example

This is the provider tool’s published example. Replace example values with the user’s requested inputs, respecting the schema; do not execute an example merely to test a connection.


```json
{
  "tool_id": "pubchem/compound-properties",
  "input": {
    "identifier": "caffeine"
  }
}
```

## Execute and retrieve

Inspect again before execution, explain the price and obtain the required authority. Use MCP run_tool or POST /v1/run with this tool ID, valid input and an idempotency key. Save the returned run ID and follow the actual state. If Agentik answers that the tool is temporarily unavailable, do not retry it blindly; use discovery to propose an alternative.

A partial or uncertain result can still have consumed provider resources. Consult [billing](/docs/billing.md), [idempotency](/docs/idempotency.md) and [asynchronous results](/docs/async.md).

Licence: NCBI PubChem data policy (no NCBI restrictions on use).

Attribution: Data from PubChem, National Center for Biotechnology Information (NCBI).

[Provider documentation](https://pubchem.ncbi.nlm.nih.gov/docs/pug-rest)

[REST inspection](https://api.agentik.cc/v1/tools/pubchem/compound-properties) · [OpenAPI](/openapi.json) · [Connection guide](/connect.md)

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[HTML page](/providers/pubchem/compound-properties) · [Agent index](/llms.txt)