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Published February 23, 2021 | Version NORMAN-SLE-S0.0.3.2
Dataset Open

S0 | SUSDAT | Merged NORMAN Suspect List: SusDat

  • 1. NORMAN Network
  • 2. Uni Athens
  • 3. EI, Uni Athens
  • 4. LCSB, Uni Luxembourg
  • 5. EI
  • 6. KEMI

Description

This is the collection associated with list S0 SUSDAT on the NORMAN Suspect List Exchange.

UPDATED June 18th, 2020 to include new 97K entries and all lists up to S70. March 3, 2020 to include Hazard and Exposure values from Stellan Fischer, KEMI. Nov 20, 2019 with InChIKey correction to Nov 1 version including new fragmentation information from Reza. DTXSIDs did not change (one truncated InChIKey fixed only). Update 6 Nov 2020: minor synonym changes to June 18 2020 files, reported by PubChem. Update 23 Feb 2021: removed two NA SMILES for SWVMFUJFAGAJCE-UHFFFAOYSA-N and JNYZDNIARSRXLF-GKMGLNRASA-N.

https://www.norman-network.com/nds/SLE/ and https://www.norman-network.com/nds/susdat/

S0 SUSDAT Merged NORMAN Suspect List: SusDat

Interactive Data table (csv of latest version included in dataset here)

NORMANSusDat_20Nov2019.csv  is the corresponding MetFrag local CSV file, now also with Hazard and Exposure scores from Stellan Fischer. Update to June 2020 set in progress.

The InChIKey and DTXSID files support suspect screening via MetFrag and CompTox (https://comptox.epa.gov/dashboard/chemical_lists/susdat)

A merged list of >97,000 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!

Notes

This is a massive collaborative effort with many contributions! This dataset merges other entries in this collection.

Files

NORMANSusDat_20Nov2019_wExpoHaz.csv

Files (193.6 MB)

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md5:857088b4b8c575688b457c7657da60ea
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md5:cfbe0dc87f346cd9a9dc1c0796790f84
102.4 MB Preview Download
md5:6f9f50f43b63c5e3b2dd8255185b35e9
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md5:5a071617d8fae674fd5f53a84be07a92
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md5:e14fe6a487415d74a0546867d24eb2d1
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md5:6da8addec0b6a8e8647be4cd532d770c
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Additional details

Related works

Funding

SOLUTIONS – Solutions for present and future emerging pollutants in land and water resources management 603437
European Commission