AgentSkillsCN

cas-common-chemistry

从 CAS Common Chemistry API 中查询化学化合物数据。当您需要根据化合物名称、CAS 登记号、SMILES 或 InChI 获取化学信息时，可选用此技能。该 API 提供分子属性（分子式、分子量、结构）、物理属性（沸点/熔点、密度）、结构图像（SVG），以及多种数据导出选项。目前已收录约 50 万种常见物质。

SKILL.md
--- frontmatter
name: cas-common-chemistry
description: Query chemical compound data from CAS Common Chemistry API. Use when retrieving chemical information by compound name, CAS Registry Number, SMILES, or InChI. Provides molecular properties (formula, mass, structure), physical properties (boiling/melting point, density), structure images (SVG), and data exports. Covers ~500,000 common substances.

CAS Common Chemistry

Query chemical compound data from the CAS Common Chemistry API.

Setup

Set API key as environment variable:

bash
# Linux/Mac
export CAS_API_KEY="your_api_key_here"

# Windows (PowerShell)
[Environment]::SetEnvironmentVariable('CAS_API_KEY', 'your_api_key', 'User')

Requires requests library:

bash
pip install requests

Quick Start

Get Complete Data (Recommended)

Fetch all available data and auto-export JSON + SVG + TXT:

bash
python scripts/cas_api.py full 100-42-5 --output-dir ./output

Search by Name

bash
python scripts/cas_api.py search "styrene"

Get Details Only

bash
python scripts/cas_api.py detail 100-42-5
python scripts/cas_api.py detail 100-42-5 --json

Available Data Fields

FieldDescription
rnCAS Registry Number
uriUnique resource identifier
nameOfficial chemical name
molecularFormulaMolecular formula
molecularMassMolecular mass
smileSMILES notation
canonicalSmileCanonical SMILES
inchiInChI identifier
inchiKeyInChI key
hasMolfileWhether MOL file exists
experimentalPropertiesBoiling point, melting point, density, etc.
propertyCitationsData source citations
synonymsAll alternative names
replacedRnsReplaced/deleted CAS RNs
imagesSVG structure images

Commands

full - Complete Data Export

Get all data and automatically export files:

bash
python scripts/cas_api.py full <CAS_RN> --output-dir <DIR>

Outputs:

  • •<CAS_RN>.json - Complete JSON data
  • •<CAS_RN>.svg - Structure image
  • •<CAS_RN>.txt - Formatted text summary

search - Find Compounds

bash
python scripts/cas_api.py search "benzene"
python scripts/cas_api.py search "C6H6" --size 10
python scripts/cas_api.py search "71-43-2" --json

detail - Get Information

bash
python scripts/cas_api.py detail 100-42-5
python scripts/cas_api.py detail 100-42-5 --json

export - Export SVG Only

bash
python scripts/cas_api.py export 100-42-5 --output structure.svg

Batch Processing

Process multiple compounds from file:

bash
python scripts/batch_query.py --input compounds.txt --output results.json

Input file format (one per line):

code
styrene
benzene
100-42-5

Limitations

CAS Common Chemistry API does not include:

  • •Synthesis routes/reactions
  • •Commercial suppliers
  • •Literature references
  • •Full CAS REGISTRY (165M+ substances)

For complete data, use CAS SciFinder API.

Resources

  • •scripts/cas_api.py - Main CLI tool
  • •scripts/batch_query.py - Batch processing utility
  • •references/api_reference.md - Complete API documentation