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NORMAN Suspect List Exchange

In September 2014, NORMAN members expressed the need to exchange various lists of substances to improve their suspect screening efforts. This website was established as part of the 2015 Joint Programme of Activities as a central access point for NORMAN members (and others) to find suspect lists relevant for their environmental monitoring question. All suspect lists currently available are compiled in the table below and on the US EPA CompTox Chemistry Dashboard (website, downloads, chemical lists).

The “Link to full list” column below contains an excel or comma-separated file (csv) with all available information, e.g. as provided as supporting information for the publication, while the third column provides a list of the structures as InChIKeys only, which allows suspect searching using MetFrag or other workflows. The fourth column contains references for the data: please cite these references if you use the respective datasets. 

Recent Suspect Exchange and Dashboard presentations/publications include: ICCE Oslo 2017: NORMAN Suspects meet the Dashboard and NORMAN MassBank and Suspect Exchange; SETAC Mixtures Denver: Identifying Complex Mixtures with Cheminformatics and HR-MS; ACS Fall 2017: Markush Enumeration for UVCBs, a viewpoint article and several presentations at https://www.slideshare.net/EmmaSchymanski/ 

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

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

Interactive merged list of all suspect substances (update in progress)

NEW (Jan 2019): Huge update: many new and updated lists available with >70,000 new chemicals. Stay tuned for an updated SusDat!

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 (http://www.norman-network.com/?q=node/236) 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 >40,000structures 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!
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 (11/04/2017)

www.massbank.eu
Stravs et al. 2013.
DOI: 10.1002/jms.3131
S2 STOFFIDENT HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances

STOFF-IDENT Contents (6/09/2017)

CompTox STOFF-IDENT List

Further curation in progress…

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).
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
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 
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
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
S7 EAWAGSURF Eawag Surfactants Suspect List 

Suspect formulas: CSV, XLSX

CompTox EAWAGSURF List

(in progress…)

Schymanski et al. 2014.
DOI: 10.1021/es4044374
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
S9 PFASTRIER PFAS Suspect List: fluorinated substances

CSV (MassHunter format; 26/11/2015)

XLSX (several sheets; 26/11/2015)

CompTox PFAS TRIER List

Further curation in progress… 

PFAS InChIKeys (26/11/2015)

 

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

Further curation in progress…

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.
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

Further curation in progress…

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.
S15 NORMANPRI NORMAN Priority List

NORMAN Priority CSV (13/7/2017)

CompTox NORMAN Priority List

Further curation in progress…

NORMAN Priority InChIKeys (16/05/2017)

Priority substances from NORMAN WG-1 (Prioritisation), provided by Valeria Dulio.
S16 FRENCHLIST French Monitoring List

French List CSV (8/05/2017)

CompTox French Monitoring List

Further curation in progress…

French List Unique InChIKeys (8/05/2017)

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

Further curation in progress…

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. 
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.
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.
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.

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
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.
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.
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.
S25 OECDPFAS List of PFAS from the OECD OECD PFAS Original List (20/06/2018)
OECD PFAS CompTox XLSX (22/01/2019)
CompTox PFASOECD List
OECD PFAS CompTox InChIKeys (22/01/2019) 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). 
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).
S27 KWRSJERPS2 Extended Suspect List from Sjerps​ et al​ (KWRSJERPS) Full Suspect List (Original File, 21/06/2018)
Remaining files and curation in progress…
Coming soon …  Table S4 from Sjerps et al. 2016 Water Research 93: 254-264. 
DOI: 10.1016/j.watres.2016.02.034.
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.
S29

PHYTOTOXINS

Toxic Plant Phytotoxin (TPPT) Database TPPT Original File (27/06/2018)
TPPT Phytotoxins CSV, XLSX (23/01/2019)
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.
S30

PHENANTIOX

A list of Phenolic Antioxidants from KEMI and NILU Phenantiox CSV, XLSX (23/01/2019)  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.
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 
S32

REACH2017

>68,600 REACH Chemicals REACH2017 Original File (20/09/2018) 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. 
S33

SOLUTIONSMLOS

Chemicals used for Modelling in SOLUTIONS SOLUTIONSMLOS Original File (03/10/2018) 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).
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. 
S35

INDOORCT16

Indoor Environment Substances from 2016 Collaborative Trial

Indoor CT Lists XLSX (14/02/2019)

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

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
S36 UBAPMT Potential Persistent, Mobile and Toxic (PMT) substances UBA PMT Original XLSM (18/10/2018)
UBAPMT CSV, XLSX (25/01/2019)
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.
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.   
S38 SOLNSLMCTPS SOLUTIONS Predicted Transformation Products by LMC Original File XLSX (14/02/2019) SOLNSLMCTPS InChIKeys (14/02/2019) Predicted Transformation Products calculated by LMC during the SOLUTIONS project, interactive table available here.
S39 KEMIWWSUS Wastewater Suspect List based on Swedish Product Data Wastewater Suspect List Original File with Mapped DTXSIDs (12/02/2019) 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.
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.
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. 
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. submitted). HDXEXCH list also contains observed deuterated species. 
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). 
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. 
S45 SYNTHCANNAB Synthetic Cannabinoids and Psychoactive Compounds SYNTHCANNAB XLSX, CSV (14/02/2019)
CompTox SYNTHCANNAB List
SYNTHCANNAB InChIKeys (14/02/2019) A list of synthetic cannabinoids and psychoactive compounds assembled from public resources, from CompTox. 
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.

S47 ECHAPLASTICS A list from the Plastic Additives Initiative Mapping Exercise by ECHA Merged ECHA Plastic Additives with Structures XLSX, CSV (06/03/2019) 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 Nameby E. Schymanski. 

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
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
S50 CCSCOMPEND The Unified Collision Cross Section (CCS) Compendium CCS as CSV, XLSX (04/03/2019) 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/

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)

 

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.