curl -X POST https://win.oneshotagent.com/v1/tools/lookup/compound-properties \
-H "Content-Type: application/json" \
-H "payment-signature: <base64 x402 payment>" \
-d '{
"cid": 2244
}'
const response = await fetch("https://win.oneshotagent.com/v1/tools/lookup/compound-properties", {
method: "POST",
headers: {
"Content-Type": "application/json",
"payment-signature": paymentProof,
},
body: JSON.stringify({
"cid": 2244
}),
});
const result = await agent.tool('lookup/compound-properties', {
cid: 2244
});
console.log(result.data.result);
console.log(result.data.evidence);
{
"success": true,
"data": {
"request_id": "uuid",
"receipt_id": "rcpt_...",
"status": "completed",
"tool": "compound_properties",
"result": {
"compound": {
"cid": 2244,
"iupac_name": "2-acetyloxybenzoic acid",
"molecular_formula": "C9H8O4",
"inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
"molecular_weight": 180.16,
"exact_mass": 180.04225873,
"xlogp": 1.2,
"tpsa": 63.6,
"hbond_donors": 1,
"hbond_acceptors": 4,
"rotatable_bonds": 3,
"heavy_atoms": 13,
"formal_charge": 0,
"complexity": 212,
"page_url": "https://pubchem.ncbi.nlm.nih.gov/compound/2244"
}
},
"evidence": {
"source": "US National Center for Biotechnology Information (PubChem)",
"source_kind": "public",
"retrieved_at": "2026-10-16T12:00:00.000Z",
"calls": [
{
"retrieved_at": "2026-10-16T12:00:00.000Z"
}
],
"as_of": null
}
}
}
Life sciences
Compound Properties
Give the computed molecular descriptors of a chemical compound by its compound identifier (CID) or InChIKey.
POST
/
v1
/
tools
/
lookup
/
compound-properties
curl -X POST https://win.oneshotagent.com/v1/tools/lookup/compound-properties \
-H "Content-Type: application/json" \
-H "payment-signature: <base64 x402 payment>" \
-d '{
"cid": 2244
}'
const response = await fetch("https://win.oneshotagent.com/v1/tools/lookup/compound-properties", {
method: "POST",
headers: {
"Content-Type": "application/json",
"payment-signature": paymentProof,
},
body: JSON.stringify({
"cid": 2244
}),
});
const result = await agent.tool('lookup/compound-properties', {
cid: 2244
});
console.log(result.data.result);
console.log(result.data.evidence);
{
"success": true,
"data": {
"request_id": "uuid",
"receipt_id": "rcpt_...",
"status": "completed",
"tool": "compound_properties",
"result": {
"compound": {
"cid": 2244,
"iupac_name": "2-acetyloxybenzoic acid",
"molecular_formula": "C9H8O4",
"inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
"molecular_weight": 180.16,
"exact_mass": 180.04225873,
"xlogp": 1.2,
"tpsa": 63.6,
"hbond_donors": 1,
"hbond_acceptors": 4,
"rotatable_bonds": 3,
"heavy_atoms": 13,
"formal_charge": 0,
"complexity": 212,
"page_url": "https://pubchem.ncbi.nlm.nih.gov/compound/2244"
}
},
"evidence": {
"source": "US National Center for Biotechnology Information (PubChem)",
"source_kind": "public",
"retrieved_at": "2026-10-16T12:00:00.000Z",
"calls": [
{
"retrieved_at": "2026-10-16T12:00:00.000Z"
}
],
"as_of": null
}
}
}
Give the computed molecular descriptors of a chemical compound by its compound identifier (CID) or its InChIKey: the IUPAC name, molecular formula, InChIKey, molecular weight in g/mol, exact mass in Da, XLogP, topological polar surface area in square angstroms, the counts of hydrogen bond donors and acceptors, rotatable bonds and heavy atoms, the formal charge and the complexity score, with a link to the compound page. These are values the source computes from the structure, not measurements. Use it to characterise a compound in a literature review, a screening library or a regulatory file. Give exactly one of
cid and inchikey. compound is null when the source knows no compound with that identifier. Synonyms, depositor records, and any synthesis or preparation data are not returned.
Authentication
Requires x402 payment in thepayment-signature header.
Request Body
integer
The compound identifier (CID), for example 2244. From 1 to 999999999.
string
The standard InChIKey of the compound, for example BSYNRYMUTXBXSQ-UHFFFAOYSA-N. Exactly 27 characters. An InChIKey is 14 capitals, a hyphen, 10 capitals, a hyphen and one capital.
Response (200 OK)
Top-level envelope:success (boolean) and data (object). All fields below are nested under data.
string
Durable job ID for audit and lookup
string
Job status:
completedstring
Always
compound_propertiesobject
The answer, described under Result below
object
Where the answer came from and when
string
The public body the data comes from. Always
US National Center for Biotechnology Information (PubChem).string
public when the data comes from a public body, commercial otherwisestring
When the lookup was made, as an ISO 8601 UTC time
string
When the source says the fact was last updated, or
null when the source gives no dateResult
Nested underdata.result.
object
The computed descriptors, or null when the source knows no compound with that identifier.
number
The compound identifier (CID).
string
The IUPAC name the source computed.
null when the source gives no value.string
The molecular formula, for example C9H8O4.
null when the source gives no value.string
The standard InChIKey.
null when the source gives no value.number
Molecular weight in g/mol.
null when the source gives no value.number
Exact (monoisotopic) mass in Da.
null when the source gives no value.number
Computed octanol-water partition coefficient (XLogP).
null when the source gives no value.number
Topological polar surface area in square angstroms.
null when the source gives no value.number
Number of hydrogen bond donors.
null when the source gives no value.number
Number of hydrogen bond acceptors.
null when the source gives no value.number
Number of rotatable bonds.
null when the source gives no value.number
Number of non-hydrogen atoms.
null when the source gives no value.number
Formal charge of the structure.
null when the source gives no value.number
The source’s structural complexity score.
null when the source gives no value.string
The compound page at the source.
curl -X POST https://win.oneshotagent.com/v1/tools/lookup/compound-properties \
-H "Content-Type: application/json" \
-H "payment-signature: <base64 x402 payment>" \
-d '{
"cid": 2244
}'
const response = await fetch("https://win.oneshotagent.com/v1/tools/lookup/compound-properties", {
method: "POST",
headers: {
"Content-Type": "application/json",
"payment-signature": paymentProof,
},
body: JSON.stringify({
"cid": 2244
}),
});
const result = await agent.tool('lookup/compound-properties', {
cid: 2244
});
console.log(result.data.result);
console.log(result.data.evidence);
{
"success": true,
"data": {
"request_id": "uuid",
"receipt_id": "rcpt_...",
"status": "completed",
"tool": "compound_properties",
"result": {
"compound": {
"cid": 2244,
"iupac_name": "2-acetyloxybenzoic acid",
"molecular_formula": "C9H8O4",
"inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
"molecular_weight": 180.16,
"exact_mass": 180.04225873,
"xlogp": 1.2,
"tpsa": 63.6,
"hbond_donors": 1,
"hbond_acceptors": 4,
"rotatable_bonds": 3,
"heavy_atoms": 13,
"formal_charge": 0,
"complexity": 212,
"page_url": "https://pubchem.ncbi.nlm.nih.gov/compound/2244"
}
},
"evidence": {
"source": "US National Center for Biotechnology Information (PubChem)",
"source_kind": "public",
"retrieved_at": "2026-10-16T12:00:00.000Z",
"calls": [
{
"retrieved_at": "2026-10-16T12:00:00.000Z"
}
],
"as_of": null
}
}
}
See Pricing for this tool’s price. A wallet (x402) call receives it in the 402 quote before anything is charged; a call paid from prepaid credits is charged when the API accepts the request and answers
200.Notes
- Results return inline. The finished job stays available at
/v1/requests/{request_id}