A list of pharmaceuticals with consumption data from several countries, taken from Table S2 from Singer et al. 2016, DOI: 10.1021/acs.est.5b03332. Dataset DOI: 10.5281/zenodo.2623484.

2024: added consumption data and mappings file for PubChem. 

A list of >8600 pharmaceuticals retrieved from ZINC15, curated and provided by Reza Aalizadeh, University of Athens. Dataset DOI: 10.5281/zenodo.3247749.

Update 6/11/20: removed incorrect CAS numbers for carbonate based on feedback from PubChem.

A list of reference standards (targets) for liquid chromatography tandem mass spectrometry (LC-MS/MS) from University of Athens containing illicit drugs and pharmaceuticals. Provided by Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA). DOI: 10.1021/acs.est.6b02417 and DOI: 10.1016/j.scitotenv.2015.09.145. Dataset DOI: 10.5281/zenodo.3248837.

A pharmaceutical suspect list containing antibiotics, antidepressants, antipsychotics, benzodiazepines, NSAIDs, antilipidemic drugs, antiepileptic drugs, antiulcer drugs, antihypertensive and diuretic drugs, extracted from the National Organization for Medicines of Greece. This is complementary to S56 UOATARGPHARMA. Provided by Katerina Galani (UoA), Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA). Dataset DOI: 10.5281/zenodo.3248883.

A suspect list based on Agilent PCDLs containing pharmaceutically active substances from the College of Public Health, National Taiwan University, kindly provided by Wen-Ling Chen, details in Chen et al (2021) DOI: 10.1016/j.scitotenv.2020.141519. Dataset DOI: 10.5281/zenodo.3955664.

This list contains pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (2021) DOI: 10.1021/acsenvironau.1c00008. List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI: 10.5281/zenodo.4587355.

A list of ~340 fluoro pharmaceuticals classified as per WHO'S Anatomical Therapeutic Chemical (ATC) classification based on their medical application, described in Inoue et al. DOI: 10.1021/acsomega.0c00830. Dataset DOI: 10.5281/zenodo.5979646.

Structural identifiers and mapping to DTXSID, CASRN provided by ECI. v0.1.1: removed three non-F containing entries (CIDs 1061, 5360545, 56603655) and added information for CID 3039780. 

A list of 268 pharmaceuticals compiled based on Swiss use data, complemented with 1546 metabolites based on literature search. Provided by Corina Meyer, Eawag, Switzerland. Further details in Meyer et al. (2024) DOI: 10.1021/acs.est.4c00968. Dataset DOI: 10.5281/zenodo.10501043.

Transformation reaction mappings added March 2025 by M. Hasham & P. Chirsir, University of Luxembourg. New CID added March 18. Names curated on 2 April 2025 to add new columns, split synonyms and comments & clean up titles/synonyms in PubChem. 15 Apr replaced two salt entries in the Transformations with parent forms (29963=>17507; 23663870=>10413), but left one salt entry (21975) in as the parent (2244) was already present with those reactions. 1 Apr 2026: updated 6 CIDs to replace non-live ones after change of stereochem handling at PubChem.