S0 | SUSDAT | Merged NORMAN Suspect List: SusDat

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

UPDATED Jan 18, 2022 to latest version. (v0.4.1 fixed erroneous SMILES for NS00114302, v0.4.2 updated structural info for DTXSID90703694). 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. Update 18 July 2022: fixed several SMILES (see pc-report-114791).

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)

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

Compiled by Reza Aalizadeh, University of Athens, including RTI and toxicity values, support by Nikiforos Alygizakis, EI. Work in progress ... please report any issues!