Wolfram Function Repository

Instant-use add-on functions for the Wolfram Language

Function Repository Resource:

 CommonChemistryLookup

Source Notebook

Look up a substance's CAS Registry Number in the CAS Common Chemistry database

Contributed by: Jan Mangaldan

ResourceFunction["CommonChemistryLookup"][cn]

retrieves information for the CAS Registry Number cn in the CAS Common Chemistry database.

Details

Chemical Abstracts Service (CAS) Registry Numbers are numeric identifiers that can contain from 4 up to 10 digits, divided by hyphens into three parts. The third part is a check digit.
The resource function ValidCASNumberQ can be used to validate a CAS Registry Number.
ResourceFunction["CommonChemistryLookup"] also accepts Entity objects with the "Chemical" type.
ResourceFunction["CommonChemistryLookup"] returns an Association.

Examples

Basic Examples (1) 

Look up a CAS number given as a string:

In[1]:=
ResourceFunction[ "CommonChemistryLookup", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"]["62-44-2"]
Out[1]=

Scope (2) 

Look up a CAS number given as an ExternalIdentifier:

In[2]:=
ResourceFunction[ "CommonChemistryLookup", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"][ ExternalIdentifier["CASRegistryNumber", "139755-83-2"]]
Out[2]=

Look up a chemical Entity:

In[3]:=
ResourceFunction[ "CommonChemistryLookup", ResourceSystemBase -> "https://www.wolframcloud.com/obj/resourcesystem/api/1.0"][Entity["Chemical", "Fluoxetine"]]
Out[3]=

Requirements

Wolfram Language 13.0 (December 2021) or above

Version History

  • 1.0.1 – 04 March 2024
  • 1.0.0 – 08 December 2022

Related Resources

License Information