RSC Records API
Retrieve compound record details, images, and molecular files.
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OpenAPI Specification
openapi: 3.2.0
info:
title: RSC ChemSpider Compounds Records API
description: The RSC ChemSpider Compounds API provides programmatic access to the ChemSpider chemical database, which contains over 88 million unique chemical compounds.
version: '1'
contact:
name: RSC Developer Support
url: https://developer.rsc.org/
termsOfService: https://www.rsc.org/legal/
servers:
- url: https://api.rsc.org/compounds/v1
description: ChemSpider Production API
tags:
- name: Records
description: Retrieve compound record details, images, and molecular files.
paths:
/records/{recordId}/details:
get:
operationId: getRecordDetails
summary: Get Record Details
description: Retrieve detailed information for a specific compound record by its record ID. Returns fields including SMILES, Formula, mass values, CommonName, reference counts, and 2D/3D mol representations.
tags:
- Records
parameters:
- name: recordId
in: path
required: true
schema:
type: integer
description: The ChemSpider record ID
- name: fields
in: query
required: false
schema:
type: string
description: Comma-separated list of fields to return (e.g., SMILES,Formula,CommonName,MolecularWeight)
responses:
'200':
description: Compound record details
content:
application/json:
schema:
$ref: '#/components/schemas/CompoundRecord'
'401':
description: Unauthorized
'404':
description: Record not found
security:
- apiKeyAuth: []
/records/batch:
post:
operationId: getRecordsBatch
summary: Get Records Batch Details
description: Retrieve detailed information for multiple compound records in a single request. Accepts up to 100 record IDs per request.
tags:
- Records
requestBody:
required: true
content:
application/json:
schema:
type: object
required:
- recordIds
properties:
recordIds:
type: array
items:
type: integer
maxItems: 100
description: List of ChemSpider record IDs (max 100)
fields:
type: string
description: Comma-separated list of fields to return
responses:
'200':
description: Array of compound record details
content:
application/json:
schema:
type: array
items:
$ref: '#/components/schemas/CompoundRecord'
'401':
description: Unauthorized
security:
- apiKeyAuth: []
/records/{recordId}/externalreferences:
get:
operationId: getExternalReferences
summary: Get External References
description: Retrieve external database references for a compound record. Optionally filter by data source names.
tags:
- Records
parameters:
- name: recordId
in: path
required: true
schema:
type: integer
description: The ChemSpider record ID
- name: dataSources
in: query
required: false
schema:
type: string
description: Comma-separated list of data source names to filter by
responses:
'200':
description: External references for the record
content:
application/json:
schema:
type: array
items:
$ref: '#/components/schemas/ExternalReference'
'401':
description: Unauthorized
'404':
description: Record not found
security:
- apiKeyAuth: []
/records/{recordId}/image:
get:
operationId: getRecordImage
summary: Get Compound Image
description: Retrieve the 2D structural image for a compound record. Returns the image as base64-encoded PNG data.
tags:
- Records
parameters:
- name: recordId
in: path
required: true
schema:
type: integer
description: The ChemSpider record ID
responses:
'200':
description: Base64-encoded compound image
content:
application/json:
schema:
type: object
properties:
image:
type: string
description: Base64-encoded PNG image of compound structure
'401':
description: Unauthorized
'404':
description: Record not found
security:
- apiKeyAuth: []
/records/{recordId}/mol:
get:
operationId: getRecordMol
summary: Get Compound MOL File
description: Retrieve the MOL file for a compound record. Returns the MOL file content as a string.
tags:
- Records
parameters:
- name: recordId
in: path
required: true
schema:
type: integer
description: The ChemSpider record ID
responses:
'200':
description: MOL file content
content:
application/json:
schema:
type: object
properties:
mol:
type: string
description: MOL file string for the compound
'401':
description: Unauthorized
'404':
description: Record not found
security:
- apiKeyAuth: []
components:
schemas:
ExternalReference:
type: object
description: An external database reference for a compound
properties:
source:
type: string
description: Name of the external data source
sourceUrl:
type: string
format: uri
description: URL of the data source
externalId:
type: string
description: Identifier in the external system
externalUrl:
type: string
format: uri
description: Direct URL to the compound in the external system
CompoundRecord:
type: object
description: Detailed information about a chemical compound record
properties:
id:
type: integer
description: ChemSpider record ID
smiles:
type: string
description: SMILES representation of the compound
formula:
type: string
description: Molecular formula
averageMass:
type: number
description: Average molecular mass
molecularWeight:
type: number
description: Molecular weight
monoisotopicMass:
type: number
description: Monoisotopic mass
nominalMass:
type: number
description: Nominal mass
commonName:
type: string
description: Common name of the compound
referenceCount:
type: integer
description: Number of references in ChemSpider
dataSourceCount:
type: integer
description: Number of data sources containing this compound
pubmedCount:
type: integer
description: Number of PubMed references
rscCount:
type: integer
description: Number of RSC publications referencing this compound
mol2D:
type: string
description: 2D MOL file representation
mol3D:
type: string
description: 3D MOL file representation
securitySchemes:
apiKeyAuth:
type: apiKey
in: header
name: apikey
description: API key obtained from the RSC Developer Portal at developer.rsc.org. Register and create an application to receive an API key.