This document discusses chemical information for ingredients in common household products. It begins by addressing customer concerns about hand sanitizers, mouthwashes, bug sprays and Clorox. The document then outlines where to find information on active ingredients, inactive ingredients, impurities, and chemical hazards and toxicity. It provides examples looking up ethyl alcohol, isopropyl alcohol and other common ingredients in PubChem, which contains safety and toxicity data from over 760 sources. The document demonstrates searching for information on individual chemicals and batches of chemicals in PubChem and concludes with a live demonstration of searching PubChem.

1. Chemical Information for Household Products
Jian (Jeff) Zhang, Ph.D., PubChem / NCBI / NLM / NIH
NNLM Staff Development on chemical info from NLM . Dec 11, 2020

2. Questions, Concerns …
• Large demand for hand sanitizers during COVID-19
pandemic..
• Are those products really work ? Are they safe to use ?
• I heard lots of recalls ..

3. Questions,
Concerns …
Lots of recalls ..

4. More Questions, Concerns …
• I use mouthwash every day, is there any safety concern ?
• I use bug-spray while hiking, is it safe ?
• What is Clorox ? Does it really kill bacteria ?

5. • Hand Sanitizers
• Mouthwash
• Bug-spray
• Clorox …
Household
Products
• Active ingredients
• Inactive ingredients
• Impurities (contaminations)
Chemicals
Info about
Use, Hazard,
Toxicity
Customer concerns

6. Case studies – Hand sanitizer

7. Case studies – Hand sanitizer
• Active ingredients:
Ethyl alcohol 70%
• Inactive ingredients:
Water (Aqua), Isopropyl Alcohol, Caprylyl Glycol, Glycerin,
Isopropyl Myristate, Tocopheryl Acetate, Acrylates/C10-30 Alkyl
Acrylate Crosspolymer, Aminomethyl Propanol, Fragrance
(Parfum)

8. Case studies – Mouthwash

9. Case studies – Mouthwash
• Crest ® Pro-Health™
• Active ingredient: Sodium Fluoride 0.02% (0.01% w/v fluoride ion)
• Inactive ingredients: water, glycerin, hydrogen peroxide, poloxamer 407, flavor,
polysorbate 80, sodium saccharin, sucralose, phosphoric acid, disodium phosphate
• LISTERINE® Cool Mint® Antiseptic
• Active ingredients: Eucalyptol 0.092%, Menthol 0.042%, Methyl Salicylate 0.060%,
Thymol 0.064%
• Inactive ingredients: Water, Alcohol (21.6%), Sorbitol, Poloxamer 407, Benzoic Acid,
Sodium Saccharin, Sodium Benzoate, Flavor, Green 3

10. Impurities
in
household
products
(cannot be
found in the
product
label)

11. Chemical information
for household products ingredients
Where ?
How ?

12. Chemical information in PubChem

13. URLs for a given compound in
PubChem
https://pubchem.ncbi.nlm.nih.gov/compound/[compound-name]
https://pubchem.ncbi.nlm.nih.gov/compound/Ethanol
https://pubchem.ncbi.nlm.nih.gov/compound/Isopropyl-alcohol
https://pubchem.ncbi.nlm.nih.gov/compound/Sodium-fluoride
https://pubchem.ncbi.nlm.nih.gov/compound/Hydrogen-peroxide

14. PubChem
• Largest public chemistry database:
111 million+ compounds
• Chemical information hub: data
from 760+ sources
• Attract 7,400,000+ unique users
(as of October 2020)
• ……

15. Compound summary data in
PubChem

16. Safety, hazards and tox data - full
view

17. Safety, hazards, and tox data - full
view

18. LCSS – PubChem’s chemical safety
view
https://pubchem.ncbi.nlm.nih.gov/compound/Ethanol
https://pubchem.ncbi.nlm.nih.gov/compound/Ethanol#datasheet=LCSS

19. Safety comparison of ethanol vs
methanol

20. GHS
Classification

21. Safety comparison of isopropanol vs 1-
propanol

22. Outline -
• Introduction – chemical ingredients in household products
• Searching information for ingredients
• Safety and toxicity information in PubChem
• PubChem’s two views for safety and tox data
• Dangerous impurities
• Introduction – chemical ingredients in household products
• Searching information for ingredients
• Safety and toxicity information in PubChem
• PubChem’s two views for safety and tox data
• Dangerous impurities
• Information access
• Live demo

23. PubChem information accessing
Single chemical
Search Page Browse
Provenances
Related

24. Case studies – Rebecca’s picks
Benzalkonium chloride
Citric acid
Alkyl dimethyl benzyl
ammonium chloride
Sodium hypochlorite

25. Case studies – Rebecca’s picks
Benzalkonium chloride
Alkyl dimethyl benzyl
ammonium chloride
https://www.google.com/search?q=dimethyl+benzyl+
ammonium+chloride+pubchem&oq=dimethyl+benzyl
+ammonium+chloride+pubchem

26. Case studies – Rebecca’s picks
Google: Alkyl dimethyl
benzyl ammonium
chloride
https://www.google.com/search?q=dimethyl+benzyl+
ammonium+chloride+pubchem&oq=dimethyl+benzyl
+ammonium+chloride+pubchem
https://pubchem.ncbi.nlm.nih.gov/compound/
Benzyldimethyltetradecylammonium-
chloride#section=Uses

27. Case studies – Rebecca’s picks
Citric acid
Sodium hypochlorite

28. PubChem information accessing
Batch – a list of chemicals
1. Import the CID list through PubChem home page
2. Programmatical process using PUG / PUG-Rest / Pug-view
3. Through PubChem’s classification browser

29. PubChem docs

30. PubChem classification browser

31. Live demo -
https://pubchem.ncbi.nlm.nih.gov/compound/Ethanol
https://pubchem.ncbi.nlm.nih.gov/compound/Ethyl-alcohol
https://pubchem.ncbi.nlm.nih.gov/compound/Isopropyl-alcohol
https://pubchem.ncbi.nlm.nih.gov/compound/Sodium-fluoride
https://pubchem.ncbi.nlm.nih.gov/compound/Hydrogen-peroxide

32. Thank you. This work was supported by the Intramural Research
Program of the NIH, National Library of Medicine.
PubChem Team