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NORMAN Suspect List Exchange

The NORMAN Suspect List Exchange (NORMAN-SLE) was established in 2015 as a central access point for NORMAN members (and others) to find suspect lists relevant for their environmental monitoring question. This Exchange documents all individual collections that (will) form a part of NORMAN SusDat, the merged NORMAN Substance Database (DOI: 10.5281/zenodo.2664077).

If you have any feedback or a list that you would like to have included, please contact suspects@normandata.eu

UPDATE: June 17th: More new collections- we will release a new, much bigger SusDat soon!

NOTE: All our collections now have DOIs in Zenodo: https://zenodo.org/communities/norman-sle - please cite individual collections using the dataset DOI as well as additional references given – this helps us track the contribution of our efforts and acknowledge the contributing authors!

Credits: Coordination: Emma Schymanski, Luxembourg Centre for Systems Biomedicine; Curation/RTI/toxicity: Reza Aalizadeh & Nikolaos Thomaidis, University of Athens; Nikiforos Alygizakis, Environmental Institute; CompTox integration: Antony Williams, US EPA; IT: Lubos Cirka, Environmental Institute; Webmaster: Natalia Glowacka, Environmental Institute; Contributors: see below.

DISCLAIMER: NORMAN SusDat is a compilation of information provided by NORMAN network members and it is a “living document” undergoing constant curation and improvement. NORMAN SusDat has merged many chemical lists provided to the NORMAN Suspect Exchange into a common format and includes selected identifiers and predicted values as a service for NORMAN members. We are working with contributors and cheminformatics experts to resolve many issues and update the list accordingly. The original lists on the Suspect Exchange should be consulted to verify chemical information if necessary (see Source column). Please report any issues to suspects@normandata.eu

No. Abbreviation Description Link to full list Link to InChIKey list References
S0 SUSDAT Merged NORMAN Suspect List: SusDat

Interactive Data table (updating…)

CompTox SUSDAT List

MS-ready InChIKeys (1/03/2018) 

A merged list of >40,000 structures from suspect lists. See interactive version. Compiled by Reza Aalizadeh, University of Athens, including RTI and toxicity values, support by Nikiforos Alygizakis, EI. Work in progress ... please report any issues! 

DOI: 10.5281/zenodo.2664077

S1 MASSBANK NORMAN Compounds in MassBank 

CSV, XLSX with Fragments (3/10/2017) 

CompTox MassBank EU Reference List

CompTox MassBank EU Special Cases

CompTox Fragment Download

MassBankEUInChIKeys (17/06/2019)

www.massbank.eu
Stravs et al. 2013.
DOI: 10.1002/jms.3131

DOI: 10.5281/zenodo.2621390

S2 STOFFIDENT HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances

STOFF-IDENT Contents (6/09/2017)

CompTox STOFF-IDENT List

STOFF-IDENT InChIKeys (6/09/2017)

The database enables the search for exact masses from target or unknown lists and the automatic use of a Retention Time Index. See: https://www.lfu.bayern.de/stoffident/#!home (single search for free; batch search after free registration).

DOI: 10.5281/zenodo.2621451

S3 NORMANCT15 NORMAN Collaborative Trial Targets and Suspects

LC-MS: CSV, XLSX (3/10/2017)

GC-MS: CSV, XLSX (3/10/2017)

CompTox NORMANCT15 List

LC-MS InChIKeys (31/10/2016)

GC-MS InChIKeys (31/10/2016)

Schymanski et al. 2015.
DOI: 10.1007/s00216-015-8681-7

DOI: 10.5281/zenodo.2621478

S4 UJIBADE University of Jaume I

Bade et al CSV, XLSX (3/10/2017)

CompTox UJIBADE List

Bade et al InChIKeys (28/11/2015)

Bade et al 2015, Sci. Tot. Environ. 538: 934-941. 
DOI: 10.1016/j.scitotenv.2015.08.078 

DOI: 10.5281/zenodo.2621916

S5 KWRSJERPS KWR Drinking Water Suspect List

KWR Suspects CSV, XLSX (3/10/2017)

CompTox KWRSJERPS List

KWR InChIKeys (15/03/2016)

 

Sjerps et al. 2016 Water Research 93: 254-264. 
DOI: 10.1016/j.watres.2016.02.034

DOI: 10.5281/zenodo.2621941

S6 ITNANTIBIOTIC Antibiotic List: ITN MSCA ANSWER

Antibiotic CSV, XLSX (3/10/2017)

CompTox ITN ANTIBIOTIC List

Antibiotic InChIKeys (16/06/2016)

A list of antibiotics compiled by Nikiforos Alygizakis (EI/Uni Athens). See e.g. Paulus et al 2019 DOI: 10.1016/j.ijheh.2019.01.004

DOI: 10.5281/zenodo.2621956

S7 EAWAGSURF Eawag Surfactants Suspect List 

Suspect formulas: CSV, XLSX

CompTox EAWAGSURF List

(in progress…)

Schymanski et al. 2014.
DOI: 10.1021/es4044374

DOI: 10.5281/zenodo.2621971

S8 ATHENSSUS University of Athens Surfactants and Suspects List ​ 

Gago Ferrero et al CSV, XLSX (3/10/2017)

CompTox ATHENSSUS List

UniAthens InChIKeys (28/01/2016)

Gago-Ferreroet al. 2015. DOI: 10.1021/acs.est.5b03454

DOI: 10.5281/zenodo.2621979

S9 PFASTRIER PFAS Suspect List: fluorinated substances

CSV (MassHunter format; 26/11/2015)

XLSX (several sheets; 26/11/2015)

CompTox PFAS TRIER List

PFAS InChIKeys (26/11/2015)

 

Kindly supplied by Xenia Trier, David Lunderberg and colleagues.
Reference information contained in files.

DOI: 10.5281/zenodo.2621988

S10 SWISSPHARMA Pharmaceutical List with Consumption Data

Swiss Pharma CSV, XLSX (3/10/2017)

CompTox SWISSPHARMA List

Pharma MS-ready InChIKeys (02/05/2017)

Table S2 from Singer et al. 2016.
DOI: 10.1021/acs.est.5b03332

DOI: 10.5281/zenodo.2623484

S11 SWISSPEST Swiss Insecticides, Fungicides and TPs

Swiss Pesticides CSV, XLSX (3/10/2017)

CompTox SWISSPEST List

Pesticide MS-ready InChIKeys (08/05/2017)

 

Table S1 from  Moschet et al. 2013.
DOI: 10.1021/ac4021598

DOI: 10.5281/zenodo.2623740

S12 NORMANEWS NormaNEWS for Retrospective Screening of New Emerging Contaminants

NormaNEWS CSV, XLSX (3/10/2017)

CompTox NORMANEWS List

NormaNEWS InChIKeys (8/05/2017)

NormaNEWS list provided by Nikiforos Alygizakis, Saer Samanipour and Kevin Thomas. See Alygizakis et al 2018 DOI: 10.1021/acs.est.8b00365

DOI: 10.5281/zenodo.2623815

 

S13 EUCOSMETICS Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006)

Merged Cosmetics CSV (4/05/2017)

CompTox EU Cosmetics List

 

Merged Cosmetics InChIKeys (4/05/2017)

 

The scientific committee on cosmetic products and non-food products Intended for consumers - SCCNFP/0389/00 Final and Commission Decision 2006/257/EC amending the Decision 96/335/EC. Provided by Peter von der Ohe, UBA, curated by Reza Aalizadeh, University of Athens.

DOI: 10.5281/zenodo.2624118

S14 KEMIPFAS PFAS Highly Fluorinated Substances List: KEMI

KEMI PFAS Full List XLSX (1/02/2017)

KEMI PFAS Structures XLSX (3/07/2017)

CompTox KEMI PFAS List

KEMI PFAS InChIKeys (25/07/2017)

Appendix 2 from Swedish Chemicals Agency KEMI Report 7/15. Provided by Stellan Fischer, KEMI. Registration and mapping to CompTox Dashboard by Antony Williams, US EPA.

DOI: 10.5281/zenodo.2621524

S15 NORMANPRI NORMAN Priority List

NORMAN Priority CSV (13/7/2017)

CompTox NORMAN Priority List

NORMAN Priority InChIKeys (16/05/2017)

Priority substances from NORMAN WG-1 (Prioritisation), provided by Valeria Dulio.

DOI: 10.5281/zenodo.2624272

S16 FRENCHLIST French Monitoring List

French List CSV (8/05/2017)

CompTox French Monitoring List

French List Unique InChIKeys (8/05/2017)

Provided by Valeria Dulio, curated by Reza Aalizadeh, University of Athens.

DOI: 10.5281/zenodo.2624324

S17 KEMIMARKET KEMI Market List

KEMI Market List MS-ready (12/05/2017)

KEMI Market List XLSX with (12 MB) or without (1MB) structures (29/12/2017)

CompTox KEMI Market List

KEMI Market MS-ready InChIKeys (12/05/2017)

KEMI Market Full InChIKeys (29/12/2017)

Provided by Stellan Fischer, KEMI including Hazard and Exposure scores, documented here. Curated by Reza Aalizadeh, University of Athens. 

DOI: 10.5281/zenodo.2628786

S18 TSCASURF TSCA Surfactants

Surfactants XLSX (25/07/2017)

TSCA PEG XLSX (25/07/2017)

CompTox TSCA Surfactant List (subset)

Not applicable

Surfactant information compiled from TSCA by James Little while at Eastman Chemical. More information here.

DOI: 10.5281/zenodo.2628791

S19 MZCLOUD mzCloud Compounds

mzCloud Compounds XLSX, CSV (01/04/2019)

CompTox mzCloud List

mzCloud InChIKeys (01/04/2019)

List of compounds on the mzCloud mass spectral database, provided by Robert Mistrik, update by Nikiforos Alygizakis.

DOI: 10.5281/zenodo.2628860

S20 BISPHENOLS

Bisphenols

Bisphenols CSV, XLS (23/01/2019)

CompTox Bisphenols List

Bisphenol InChIKeys (23/01/2019)

Bisphenols available at NILU (Pawel Rostkowski) and from Table 3 of report 5/17 by KEMI (Swedish with English summary). Extended to include tert-butylbisphenols and exposure scores Jan. 2019.

DOI: 10.5281/zenodo.2631744

S21 UATHTARGETS

University of Athens Target List 

Target List CSV, XLSX  (8/3/2018) 

CompTox UATHTARGETS List

UoA Targets InChIKeys (8/03/2018)

List of target substances from University of Athens, provided by Nikiforos Alygizakis. For more see Alygizakis et al. 2019, DOI: 10.1016/j.envint.2019.03.060

DOI: 10.5281/zenodo.2632410

S22 EPACONS

US EPA Consumer Product Suspect List 

Original File XLSX (1/03/2018)
Merged Suspects XLSX (1/03/2018)
Merged Suspects CSV (1/03/2018)

CompTox EPACONS List

Merged Consumer Product InChIKeys (1/03/2018)

Suspects in supporting information from Phillips et al. 2018, DOI: 10.1021/acs.est.7b04781 - Suspect Screening Analysis of Chemicals in Consumer Products with GCxGC-TOF/MS matched with NIST.

DOI: 10.5281/zenodo.2648758

S23 EIUBASURF Surfactant Suspect List from EI and UBA Surfactant List XLSX (19/06/2018)
Surfactant List CSV (19/06/2018)
CompTox EIUBASURF List 
EI UBA Surfactant InChIKeys (19/06/2018)

A compiled list of eco-labeled surfactants from Environmental Institute (EI, SK) and the German Federal Environmental Agency (UBA, DE) assigning chemical structures to UVCB chemicals based on names and prior knowledge. Provided by Nikiforos Alygizakis, EI.

DOI: 10.5281/zenodo.2648764

S24 HUMANNEUROTOX List of Human Neurotoxins Human Neurotoxin List XLS  (19/06/2018)
CompTox HUMANNEUROTOX List 
Human Neurotox InChIKeys (19/06/2018)

A set of chemicals listed as neurotoxicants by Grandjean and Landrigan, DOI: 10.1016/S0140-6736(06)69665-7. List provided by Emma Schymanski/Antony Williams.

DOI: 10.5281/zenodo.2648768

S25 OECDPFAS List of PFAS from the OECD

OECD PFAS Original List (20/06/2018)
OECD PFAS CompTox XLSX (22/01/2019)

OECD PFAS Life Apex XLSX (06/05/2019)
CompTox PFASOECD List 

CompTox PFASOECDNA List

OECD PFAS CompTox InChIKeys (22/01/2019)

OECDPFASNA InChIKeys (06/05/2019)

A list of PFAS released by the OECD, provided by Zhanyun Wang. Details in this OECD Monograph. Extensive registration and curation performed by CompTox Dashboard team (see CompTox files). Curated version for Life Apex provided by Nikiforos Alygizakis (EI, UoA).
DOI: 10.5281/zenodo.2648775
S26 MYCOTOXINS List of Mycotoxins from AAFC Mycotoxins CSV, XLSX (23/01/2019) 
CompTox MYCOTOXINS List 
Mycotoxin InChIKeys (21/06/2018)

A list of mycotoxins and fungal secondary metabolites provided by Justin Renaud and Mark Sumarah (Agriculture and Agri-Food Canada / Government of Canada).

DOI: 10.5281/zenodo.2648815

S27 KWRSJERPS2 Extended Suspect List from Sjerps​ et al​ (KWRSJERPS) Full Suspect List (Original File, 21/06/2018)
CompTox KWRSJERPS2 List
KWRSJERPS2 InChIKeys (06/05/2019)

Table S4 from Sjerps et al. 2016 Water Research 93: 254-264. 
DOI: 10.1016/j.watres.2016.02.034

DOI: 10.5281/zenodo.2648817

S28 EUBIOCIDES Biocides from the NORMAN Priority List EU Biocide List and data XLSX (30/07/2018)
CompTox EUBIOCIDES List 
All EU Biocide (salts and MS-ready) InChIKeys (30/07/2018)

Compounds currently used in the EU as biocides (and partly also as PPP or industrial chemicals) or compounds recently banned as biocides from the 2015 NORMAN priority list, which have been prioritized and assessed for exposure by NORMAN using data from ECHA and other sources. Provided by H. Rüdel, Fraunhofer IME.

DOI: 10.5281/zenodo.2648819

S29

PHYTOTOXINS

Toxic Plant Phytotoxin (TPPT) Database

TPPT Original File (27/06/2018)
TPPT Phytotoxins CSV, XLSX (23/01/2019)

CompTox PHYTOTOXINS List

TPPT InChIKeys (22/03/2019)

A comprehensive toxic plant-phytotoxin (TPPT) database provided by Günthardt et al 2018, DOI: 10.1021/acs.jafc.8b01639
More information on the Agroscope TPPT website.

DOI: 10.5281/zenodo.2652993

S30

PHENANTIOX

A list of Phenolic Antioxidants from KEMI and NILU

Phenantiox CSV, XLSX (23/01/2019) 

CompTox PHENANTIOX List

Phenantiox InChIKeys (23/01/2019)

A list of possible phenolic antioxidants with exposure scores compiled by Stellan Fischer (KEMI) and Pawel Rostkowski (NILU). Mapped to CompTox information using CAS numbers.

DOI: 10.5281/zenodo.2653011

S31

WRTMSD

Wiley Registry of Tandem Mass Spectral Data, MSforID

WRTMSD CSV, XLSX (24/01/2019)

CompTox WRTMSD List

WRTMSD InChIKeys (24/01/2019)

The "Wiley Registry of Tandem Mass Spectral Data, MSforID" contains high-quality tandem MSacquired on a QqTOF instrument, developed by Herbert Oberacher (Medical University of Innsbruck, Austria). More information at www.msforid.com 

DOI: 10.5281/zenodo.2653016

S32

REACH2017

>68,600 REACH Chemicals

REACH2017 Original File (20/09/2018)

CompTox REACH2017 List

REACH2017 InChIKeys (24/01/2019)

A list of >68,600 REACH chemicals including InChIKeys and spectral information, provided by N. Alygizakis and J. Slobodnik, EI. 

DOI: 10.5281/zenodo.2653020

S33

SOLUTIONSMLOS

Chemicals used for Modelling in SOLUTIONS

SOLUTIONSMLOS Original File (03/10/2018)

CompTox SOLUTIONSMLOS List

SOLUTIONSMLOS InChIKeys (24/01/2019)

SOLUTIONSMLOS contains the 6462 chemicals used for modelling in the SOLUTIONS project (www.solutions-project.eu/), provided by Jaroslav Slobodnik (EI).

DOI: 10.5281/zenodo.2653022

S34

EXPOSOMEXPL

Biomarkers from Exposome Explorer Exposome Explorer Biomarkers Download XLSX (24/01/2019)
EXPOSOMEXPL Mapped CSV, XLSX (24/01/2019)
CompTox EXPOSOMEXPL List
EXPOSOMEXPL InChIKeys (24/01/2019)

The Exposome-Explorer (http://exposome-explorer.iarc.fr/) is dedicated to biomarkers of exposure to environmental risk factors for diseases (Neveu et al 2017, DOI: 10.1093/nar/gkw980). Provided by Reza Salek and Vanessa Neveu (IARC), mapping files to all discrete chemicals by A. Williams/E. Schymanski. 

DOI: 10.5281/zenodo.2653031

S35

INDOORCT16

Indoor Environment Substances from 2016 Collaborative Trial

Indoor CT Lists XLSX (14/02/2019)

INDOORCT16 Merged CSV, XLSX (14/02/2019)

CompTox INDOORCT16 List

INDOORCT16 Merged InChIKeys (14/02/2019)

Lists of GC-MS and LC-MS compounds and DSFP output, plus merged files from the Indoor Dust Collaborative Trial, 2016 provided by Peter Haglund (UMU) and Pawel Rostkowski (NILU). Details in Rostkowski et al. 2019 DOI: 10.1007/s00216-019-01615-6

DOI: 10.5281/zenodo.2653206

S36 UBAPMT Potential Persistent, Mobile and Toxic (PMT) substances

UBA PMT Original XLSM (18/10/2018)
UBAPMT CSV, XLSX (25/01/2019)

CompTox UBAPMT List

UBAPMT InChIKeys (25/01/2019)

A list of REACH substances that could fulfil proposed (very) Persistent, (very) Mobile and Toxic (PMT/vPvM) criteria, proposed by UBA. Derived from a research project by Norwegian Geotechnical Institute (NGI). Provided by Peter von der Ohe (UBA) and Stellan Fischer (KEMI), details in this technical note.

DOI: 10.5281/zenodo.2653212

S37 LITMINEDNEURO Neurotoxicants from literature mining PubMed LITMINEDNEURO CSV, XLSX (25/01/2019)
CompTox LITMINEDNEURO List
LITMINEDNEURO InChIKeys (25/01/2019)

A list of chemicals associated with neurotoxicity compiled through systematic literature mining of PubMed using MeSH terms, compiled by Nancy Baker, Antony Williams (US EPA) and Emma Schymanski (LCSB), details in Schymanski et al (submitted) and on CompTox list.   

DOI: 10.5281/zenodo.2653214

S38 SOLNSLMCTPS SOLUTIONS Predicted Transformation Products by LMC

Original File XLSX (14/02/2019)

CompTox SOLNSLMCTPS List

SOLNSLMCTPS InChIKeys (14/02/2019)

Predicted Transformation Products calculated by LMC during the SOLUTIONS project, interactive table available here.

DOI: 10.5281/zenodo.2653560

S39 KEMIWWSUS Wastewater Suspect List based on Swedish Product Data

Wastewater Suspect List Original File with Mapped DTXSIDs (12/02/2019)

CompTox KEMIWWSUS List

KEMIWWSUS InChIKeys (12/02/2019)

A prioritized list of 1,123 substances relevant for wastewater based on Swedish product registry data, including scores. Provided by Stellan Fischer, KEMI.

DOI: 10.5281/zenodo.2653566

S40 ALGALTOX Algal toxins list from CompTox ALGALTOX XLSX, CSV (14/02/2019)
CompTox ALGALTOX List
ALGALTOX InChIKeys (14/02/2019)

List of algal toxins (generated during blooms) from the CompTox Chemicals Dashboard.

DOI: 10.5281/zenodo.2656710

S41 CCL4 CCL 4 Chemical Candidate List CCL4 XLSX, CSV (14/02/2019)
CompTox CCL4 List
CCL4 InChIKeys (14/02/2019)

Contaminants that are not (yet) regulated in the USA but are known or anticipated to occur in public water systems; from CompTox. 

DOI: 10.5281/zenodo.2656716

S42 HDXNOEX Hydrogen Deuterium Exchange (HDX) Standard Set HDXNOEX XLSX, CSV (14/02/2019)
CompTox HDXNOEX List
CompTox HDXEXCH List
HDXNOEX InChIKeys (14/02/2019)

Environmental standard set used to investigate hydrogen deuterium exchange in small molecule HRMS (Ruttkies et al. accepted). HDXEXCH list also contains observed deuterated species. 

DOI: 10.5281/zenodo.2656724

S43 NEUROTOXINS Neurotoxicants Collection from Public Resources

NEUROTOXINS XLSX, CSV (14/02/2019)

CompTox NEUROTOXINS List

NEUROTOXINS InChIKeys (14/02/2019)

A list of neurotoxicants compiled from public resources, details on CompTox and Schymanski et al. (submitted). 

DOI: 10.5281/zenodo.2656729

S44 STATINS Statins Collection from Public Resources

STATINS XLSX, CSV (14/02/2019)

CompTox STATINS List

STATINS InChIKeys (14/02/2019)

A list of statins (lipid-lowering medications) compiled from public resources, details on CompTox. 

DOI: 10.5281/zenodo.2656736

S45 SYNTHCANNAB Synthetic Cannabinoids

SYNTHCANNAB XLSX, CSV (17/06/2019)

CompTox SYNTHCANNAB List

SYNTHCANNAB InChIKeys (17/06/2019)

A list of synthetic cannabinoids compounds assembled from public resources, from CompTox. 

DOI: 10.5281/zenodo.2656740

S46 PFASNTREV19 List of PFAS reported in Non-Target HRMS Studies (Liu et al 2019)

Table 1 from Liu et al as PDF
MS-ready form in XLSX (formatted) and CSV (17/04/2019)

CompTox PFASNTREV19 List

PFASNTREV19 InChIKeys (17/04/2019)

List compiled in the non-target HRMS PFAS review by Liu et al 2019, DOI: 10.1016/j.trac.2019.02.021. MS-ready list prepared by Yanna Liu, Lisa D’Agostino, Emma Schymanski and Jon Martin. Note not all entries have structures.

DOI: 10.5281/zenodo.2656744

S47 ECHAPLASTICS A list from the Plastic Additives Initiative Mapping Exercise by ECHA

Merged ECHA Plastic Additives with Structures XLSX, CSV (06/03/2019)

CompTox ECHAPLASTICS List

ECHA Plastic Additives InChIKeys (06/03/2019)

List with several categories released on https://echa.europa.eu/mapping-exercise-plastic-additives-initiative and mapped to structures by CAS and Name by E. Schymanski. 

DOI: 10.5281/zenodo.2658139

S48

S49

CCPDBLISTA

CCPDBLISTB

Database of Chemicals associated with Plastic Packaging (CPPdb)

CPPdb Original File (List A and B) XLSX (06/03/2019)
Mapped Files (06/03/2019):
Table 2 from Groh et al as XLSX, CSV 
CPPdb List A XLSX, CSV 
CPPdb List B XLSX, CSV

CompTox CPPDBLISTA List
CompTox CPPDBLISTB List

Table 2 Groh et al. InChIKeys
CPPdb List A InChIKeys
CPPdb List B InChIKeys
(all 06/03/2019)

A database of chemicals likely (List A, 903) and possibly (List B, 3353) associated with plastic packaging, with hazard data, from Groh et al 2019 DOI: 10.1016/j.scitotenv.2018.10.015. Mapped to structures by CAS/Name by K. Groh &E. Schymanski. Latest version (last update Oct 2018): DOI: 10.5281/zenodo.1287773

List A DOI: 10.5281/zenodo.2658143
List B DOI: 10.5281/zenodo.2658152

 

S50 CCSCOMPEND The Unified Collision Cross Section (CCS) Compendium

CCS as CSV, XLSX (04/03/2019)

CompTox CCSCOMPEND List

CCS InChIKeys (29/03/2019)

>3800 experimental collision cross section values (drift tube MS), provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/

DOI: 10.5281/zenodo.2658162

S51

WRIGCHRMS GC-HRMS target list of WRI WRIGCHRMS XLSX, CSV (04/04/2019) WRIGCHRMS InChIKeys (04/04/2019)

GC-HRMS target list of WRI. The method was established by Agilent. The list was provided by Michal Kirchner (Slovak Water Research Institute, WRI) and curated by Nikiforos Alygizakis (EI/UoA)

DOI: 10.5281/zenodo.2658169

S52

THSMOKE Thirdhand Smoke (THS) Compounds

THSMOKE XLSX, CSV (06/05/2019)

CompTox THSMOKE List

THSMOKE InChIKeys (06/05/2019) Thirdhand Smoke (THS, the tobacco-related gases and particles that become embedded in materials), suspect list compiled by Sonia Torres and Noelia Ramirez (IISPV-URV) and Emma Schymanski (LCSB).
DOI: 10.5281/zenodo.2669466

S53

UFZWANATARG Target Compounds from UFZ WANA  Coming soon …  Coming soon …  Coming soon … 

S54

EFSAPRI European Food Safety Authority Priority Substances

EFSAPRI Full List XLSX (10/06/2019)

EFSAPRI 212 List XLSX, CSV (18/06/2019)

CompTox EFSAPRI List

EFSAPRI 212 InChIKeys (18/06/2019)

List of 212 REACH substances prioritized by Oltmanns et al., DOI: 10.2903/sp.efsa.2019.EN-1597, European Food Safety Authority (EFSA). 2,336 compounds were assessed for (i) environmental release, (ii) biodegradation, (iii) bioaccumulation in food/feed and (iv) toxicity, resulting in 212 priority compounds.

DOI: 10.5281/zenodo.3248993

S55

ZINC15PHARMA

>8600 Pharmaceuticals from ZINC15

Original file with Fragments as CSV, XLSX (17/06/2019)

CompTox ZINC15PHARMA List

ZINC15PHARMA MS-ready InChIKeys (17/06/2019)

A list of >8600 pharmaceuticals retrieved from ZINC15, curated and provided by Reza Aalizadeh, University of Athens. 

DOI: 10.5281/zenodo.3247749

S56

UOATARGPHARMA

Target Pharmaceutical/Drug List from University of Athens

Target List CSV, XLSX (18/06/2019)

CompTox UOATARGPHARMA List

UOATARGPHARMA InChIKeys (18/06/2019)

LC-MS/MS target list of University of Athens containing illicit drugs and pharmaceuticals. Provided by Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA).

DOI: 10.1021/acs.est.6b02417, 10.1016/j.scitotenv.2015.09.145, 10.5281/zenodo.3248837

S57

GREEKPHARMA

Suspect Pharmaceuticals from the National Organization of Medicine, Greece

Suspect List CSV, XLSX (18/06/2019)

CompTox GREEKPHARMA List

GREEKPHARMA InChIKeys (18/06/2019)

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 UOATARGPHARMA. Provided by Katerina Galani (UoA), Nikiforos Alygizakis (EI/UoA) and Nikolaos Thomaidis (UoA).

DOI: 10.5281/zenodo.3248883

S58

PSYCHOCANNAB

Synthetic Cannabinoids and Psychoactive Compounds

PSYCHOCANNAB XLSX, CSV (17/06/2019)

CompTox PSCHYOCANNAB List

PSYCHOCANNAB InChIKeys (17/06/2019)

A list of synthetic cannabinoids and psychoactive compounds assembled from public resources, from CompTox Chemicals Dashboard. 

DOI: 10.5281/zenodo.3247723

 

There are several options available to interconvert chemical identifiers:

  1. The CompTox Chemistry Dashboard offers batch search capabilities: https://comptox.epa.gov/dashboard/dsstoxdb/batch_search to convert CAS, Names or InChIKeys into many other forms easily, including various download possibilities with associated data.
  2. Open Babel http://openbabel.org/ currently supports several chemical formats to interconvert e.g. SMILES, InChI and InChIKey, with both command line-batch mode and graphical user interface.
  3. The Chemical Identifier Resolver at https://cactus.nci.nih.gov/chemical/structure is an alternative for quick individual entry-based conversions from one chemical format to another, or for web services.
  4. ChemAxon molconvert at https://www.chemaxon.com/marvin-archive/3.3.3/marvin/doc/user/molconvert.html is another command line alternative to interconvert chemical identifiers.
  5. There are many functions available in R: contact Emma Schymanski at emma.schymanski@uni.lu for more information if interested.