Chemistry Lookup — Compounds, elements, and safety

Tools / Chemistry Lookup

Compound Lookup

Look up a chemical compound by name, CAS number, or formula. Returns molecular formula, weight, IUPAC name, SMILES notation, InChI key, and common synonyms from PubChem.

Returns: Compound properties including molecular formula, weight, IUPAC name, SMILES, InChI key, and common synonyms

Parameters

query *stringCompound name (e.g. "aspirin"), CAS number (e.g. "50-78-2"), or molecular formula (e.g. "C9H8O4")

Example

Look up aspirin

curl -H "Authorization: Bearer $TOOLROUTER_API_KEY" \
  -d '{
  "tool": "chemistry-lookup",
  "skill": "compound_lookup",
  "input": {
    "query": "aspirin"
  }
}' \
  https://api.toolrouter.com/v1/tools/call

Safety Data

Get GHS hazard classification and safety data for a chemical compound. Returns pictogram codes, signal word, hazard statements (H-codes), and precautionary statements (P-codes).

Returns: GHS classification including pictograms, signal word, hazard statements (H-codes), and precautionary statements (P-codes)

Parameters

compound *stringCompound name (e.g. "acetone") or CAS number (e.g. "67-64-1")

Example

Get safety data for acetone

curl -H "Authorization: Bearer $TOOLROUTER_API_KEY" \
  -d '{
  "tool": "chemistry-lookup",
  "skill": "safety_data",
  "input": {
    "compound": "acetone"
  }
}' \
  https://api.toolrouter.com/v1/tools/call

Element Info

Look up a periodic table element by name, symbol, or atomic number. Returns atomic mass, category, phase, density, melting/boiling point, electron configuration, and discovery info.

Returns: Element data including atomic mass, category, phase, density, melting/boiling point, electron configuration, and discovery info

Parameters

query *stringElement name (e.g. "Iron"), symbol (e.g. "Fe"), or atomic number (e.g. "26")

Example

Look up iron

curl -H "Authorization: Bearer $TOOLROUTER_API_KEY" \
  -d '{
  "tool": "chemistry-lookup",
  "skill": "element_info",
  "input": {
    "query": "Fe"
  }
}' \
  https://api.toolrouter.com/v1/tools/call

Search Compounds

Search for chemical compounds matching a partial name. Uses PubChem autocomplete to find compounds when the exact name is unknown. Returns a list of matching compound names.

Returns: List of compound names matching the search query

Parameters

query *stringPartial compound name to search for (e.g. "ibupr", "meth", "chloro")

limitnumberMaximum number of results (1-25, default 10)

Example

Search for compounds starting with "ibupr"

curl -H "Authorization: Bearer $TOOLROUTER_API_KEY" \
  -d '{
  "tool": "chemistry-lookup",
  "skill": "search_compounds",
  "input": {
    "query": "ibupr"
  }
}' \
  https://api.toolrouter.com/v1/tools/call

Similar Compounds

Find compounds structurally similar to a given compound using 2D fingerprint similarity from PubChem. Accepts a compound name or SMILES string and returns similar compounds with their properties.

Returns: Structurally similar compounds with IUPAC names, formulas, weights, and SMILES notation

Parameters

compound *stringCompound name (e.g. "aspirin") or SMILES string (e.g. "CC(=O)OC1=CC=CC=C1C(O)=O")

thresholdnumberSimilarity threshold percentage (80-99, default 90). Higher = more similar.

limitnumberMaximum number of results (1-25, default 5)

Example

Find compounds similar to aspirin

curl -H "Authorization: Bearer $TOOLROUTER_API_KEY" \
  -d '{
  "tool": "chemistry-lookup",
  "skill": "similar_compounds",
  "input": {
    "compound": "aspirin"
  }
}' \
  https://api.toolrouter.com/v1/tools/call

Compare Elements

Side-by-side comparison of two periodic table elements. Compare atomic mass, density, melting/boiling points, electronegativity, electron configuration, and more.

Returns: Side-by-side comparison of two elements including atomic mass, density, melting/boiling points, electronegativity, and electron configuration

Parameters

element_a *stringFirst element — name (e.g. "Iron"), symbol (e.g. "Fe"), or atomic number (e.g. "26")

element_b *stringSecond element — name (e.g. "Copper"), symbol (e.g. "Cu"), or atomic number (e.g. "29")

Example

Compare Iron and Copper

curl -H "Authorization: Bearer $TOOLROUTER_API_KEY" \
  -d '{
  "tool": "chemistry-lookup",
  "skill": "compare_elements",
  "input": {
    "element_a": "Fe",
    "element_b": "Cu"
  }
}' \
  https://api.toolrouter.com/v1/tools/call

Quick Start

MCP (Claude Code)

claude mcp add --transport stdio \
  --env TOOLROUTER_API_KEY=YOUR_API_KEY \
  toolrouter -- npx -y toolrouter-mcp

REST API

curl -H "Authorization: Bearer $TOOLROUTER_API_KEY" \
  -d '{"tool":"chemistry-lookup","skill":"compound_lookup","input":{}}' \
  https://api.toolrouter.com/v1/tools/call

Frequently Asked Questions

Can I look up a compound by name, formula, or CAS number?

Yes. `compound_lookup` accepts any of those inputs and returns molecular formula, molecular weight, IUPAC name, SMILES, InChI key, and common synonyms.

Can I get hazard information for handling or labeling?

`safety_data` returns GHS hazard details, including pictogram codes, signal word, H-codes, and P-codes for the compound you are checking.

Can I compare elements side by side?

`compare_elements` shows two periodic table elements next to each other, including atomic mass, density, melting and boiling points, electronegativity, and electron configuration.

What if I only know part of the compound name?

Use `search_compounds` to find partial-name matches, or `similar_compounds` when you want structurally related compounds based on a name or SMILES string.