Published March 26, 2022
| Version hid120_HNID5525061_20220324
Dataset
Open
PubChem OECD PFAS Larger PFAS Parts file for MetFrag
Creators
- 1. LCSB, Uni Luxembourg
- 2. NCBI/NLM/NIH
Description
This is a MetFrag database file constructed from the "Molecule contains PFAS parts larger than CF2/CF3" subnode of the OECD PFAS Definition node in the PFAS and Fluorinated Organic Compounds in PubChem Tree on the Classification Browser in PubChem.
This file was constructed by downloading the node contents, selecting the columns of interest, changing the headers to MetFrag-compatible headers and adding exact mass, PubMed ID (PMID) counts and patent counts to the file (via this package). Entries containing Xe and Pr were removed.
The construction of the tree is documented here.
Notes
This file is for use via the MetFrag command line and will be available in the dropdown menu in MetFragWeb (too big for direct upload)
Files
PubChem_OECDPFAS_largerPFASparts_20220324.csv
Files
(93.5 MB)
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md5:22629e5e9d31a7287fb4d9aa63316647
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