PubChem Database Uses

On a PubChem Compound Summary page, open the Contents menu at the top and use it to jump straight to the section you want (NLM PubChem Training Course, Download from a Compound Summary). I couldn't open PubChem's own pages this time, so I can't quote the exact name the compound page gives its toxicity section. Much of the toxicity content on those pages comes from the Hazardous Substances Data Bank (HSDB), and I could confirm how that record is organised.

Approach: I used NLM's PubChem training course for how to move around the page. For the toxicity headings I used the HSDB records held in PubChem, with acetophenone (CID 7410) as the example.

Toxicity headings in the HSDB record for acetophenone

You can also open this record directly from its HSDB source page in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/hsdb/969):

• Toxicity Summary and Evidence for Carcinogenicity ^[1]
• Human Health Effects: Human Toxicity Excerpts; Skin, Eye, and Respiratory Irritations; Body Burden ^[2]
• Emergency Medical Treatment: Antidote and Emergency Treatment ^[3]
• Animal Toxicity Studies:
  • Non-Human Toxicity Excerpts ^[4]
  • Non-Human Toxicity Values ^[5]
  • Ecotoxicity Values ^[6]
• Pharmacology: Metabolism/Pharmacokinetics; Interactions ^[7]

Related hazard data elsewhere in the same record

• GHS Classification and NFPA Hazard Classification ^[8]
• Occupational Exposure Standards: for example, the ACGIH TLV 8-hour TWA of 10 ppm, and a Workplace Environmental Exposure Level (WEEL) 8-hour TWA of 10 ppm (last revised 2007) ^[9]

Each entry gives the reference it came from. For example, the acetophenone occupational limits cite the ACGIH TLV documentation and the TERA WEEL list ^[9]. Use those references to go back to the original study or limit.

As with my earlier answer, the GHS entries shown in PubChem are a summary of what other sources report, not a legal classification. If you name a compound, I can pull its HSDB toxicity entries and check them against its CLP Annex VI harmonised classification.

Yes. The PubChem record has a GHS Classification section, filed with the safety and hazard data, that lists pictograms, the signal word, hazard statements and precautionary statement codes. I checked the HSDB record for acetophenone (CID 7410) as an example ^[10][8].

Approach: I read the GHS section of the acetophenone HSDB record held in PubChem. I also checked OECD eChemPortal's entry for PubChem's HSDB.

What the section shows (acetophenone example)

• Pictograms: GHS05 (Corrosive) and GHS07 (Irritant) ^[10]
• Signal word: Danger ^[10]
• Hazard statements, each with its hazard class in brackets ^[10]:
  • H227: Combustible liquid (Flammable liquids)
  • H302: Harmful if swallowed (Acute toxicity, oral)
  • H318: Causes serious eye damage (Serious eye damage/eye irritation)
• Precautionary statement codes: P210, P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P370+P378, P403 and P501. Each code links to its full wording on PubChem's GHS page (https://pubchem.ncbi.nlm.nih.gov/ghs/) ^[8]
• Next to it is a separate NFPA Hazard Classification (NFPA 704 diamond 2-2-0: health 2, fire 2, instability 0). It is a different system from GHS ^[8].

The section text explains GHS as the UN system that many countries have adopted and points to the PubChem GHS page for the full statements and categories ^[10].

How much weight to give it

• In the record I read, the GHS entries cite a reference number but don't say which body made the classification. So this is not a legal classification for any particular jurisdiction.
• OECD eChemPortal lists "HSDB at PubChem" as a participant source that does not provide classification and labelling (GHS) data to the portal ^[11].
• For a binding classification, use the regulator's own list: in the EU, the CLP Annex VI harmonised entry. National GHS lists, such as Japan's NITE GHS classifications or Korea's ICIS GHS records, serve the same purpose in those countries.

If you give me a CAS number, I can put PubChem's GHS entries next to the CLP Annex VI entry and the Japanese or Korean government classifications.

Yes. NLM says PubChem data can be downloaded three ways: individual summary download, programmatic download, and bulk download (NLM PubChem Training Course, Download Overview).

Approach: I used the "Download Summaries and Data" modules of NLM's PubChem training course. PubChem's own downloads help page (pubchem.ncbi.nlm.nih.gov/docs/downloads) would not open for me this time, so I can't give details of the bulk and programmatic routes.

From a Compound Summary page (Download from a Compound Summary)

• The Download button above the Contents menu gives you:
  • the data used to build the page
  • the 2D structure
  • the 3D conformer
• The 3D conformer is computed to mimic a bioactive conformation. It is not experimental data.
• Individual sections also have their own Download button. The course's example is Literature > NLM Curated PubMed Citations. So you can download only the part you need, such as the safety and hazard or toxicity sections we discussed.

From search results (Download from Search Results)

• Search for a compound, then click Download on the right-hand side of the results.
• You can choose:
  • Summary (Search Results)
  • Chemical Structure Records
  • Chemical Structure Images
• You pick a format such as CSV or JSON, and the file downloads straight away. The course doesn't list every format or say whether there are size limits.

Bulk and programmatic download

• NLM names both options and sends readers to PubChem's downloads help guide for details (Download Overview).
• Because that guide wouldn't open, I can't confirm from it the file-server address, the file formats, the programming interfaces or any usage limits.

As with the GHS entries, downloaded data is a compiled copy of what other sources report, not a legal classification.