HSDBTPS: Metabolites and Transformation Products from Hazardous Substances

A manually validated list of metabolites and transformation products extracted from the Hazardous Substance Data Bank (HSDB) in PubChem. The dataset is actively maintained, with updates from 2020 through 2023 adding new substances, reactions, and columns like Biosystem and Enzyme. It serves as a curated resource for suspect screening and environmental fate studies of hazardous chemicals.

Use Cases

• Suspect screening for environmental contaminants based on known transformation products.
• Studying metabolic pathways of hazardous substances using the linked parent-metabolite relationships.
• Validating computational predictions of chemical transformations against manually curated reactions.
• Enriching chemical databases with structured metabolite information from a toxicology source.

Strengths

• Entries are manually validated to correct mismatches and add missing identifiers from automated extraction.
• Active curation is evidenced by multiple updates from 2020 to 2023, including new substances and columns.
• Data is version-controlled, allowing for corrections and enhancements over time.

Limitations

• Specific row counts, column names, and file sizes are not provided in the source descriptions.
• The descriptions note that errors may be present despite validation efforts.
• Metadata completeness is medium; key structural details like the full schema are unknown.

Provenance

Source

Hazardous Substance Data Bank (HSDB) in PubChem (source ID 11933).

Collection Method

Automatically extracted from HSDB JSON and subsequently manually validated.

Time Range

Dataset creation and updates span from 2020 to 2023.

Freshness

Last described updates occurred in December 2023.