Table 1 Mass spectrometry metabolite databases for identification of environmental exposures

Human metabolome database (HMDB)

114,113 xenobiotic and endogenous metabolites with chemical, biochemical, and clinical information.

http://www.hmdb.ca/ [33]

Toxic exposome database (T3DB)

3767 toxic compounds, targets and gene expression data, part of the HMDB suite.

http://www.t3db.ca/ [28]

METLIN

961,829 xenobiotic and endogenous metabolites with chemical information. Contains information from DSSTox.

https://metlin.scripps.edu/ [34]

Exposome-Explorer

692 dietary and pollutant biomarkers, with concentration values measured from biospecimens with intra class correlation coefficients.

http://exposome-explorer.iarc.fr/ [32]

Madison-Qingdao Metabolomics Consortium Database

20,300 xenobiotics and endogenous metabolites, with chemical information

http://mmcd.nmrfam.wisc.edu/ [35]

Drugbank

10,513 drug entries with drug target information, part of the HMDB suite

https://www.drugbank.ca/ [36]

PubChem

93,977,784 compounds, xenobiotic and endogenous metabolites but also peptides, and chemically altered macromolecules. Data is derived from hundreds of sources.

https://pubchem.ncbi.nlm.nih.gov/ [37]

CompTox Chemistry Dashboard

758,000 xenobiotics with chemical information compiled from multiple sources; PubChem, and US EPA’s DSSTox, ACToR, ToxCast, EDSP21, and CPCat.

https://comptox.epa.gov/dashboard [38]