Compound Groups

Compound groups are groups of chemicals that share structural or chemical features. In most cases, hazard lists will assign hazards to individual substances. Compound groups are useful because in some cases, lists will instead identify a group of structurally similar compounds (such as lead compounds) as all having the same hazard. The Pharos staff is in the process of establishing and populating compound groups, and associating warnings from the hazard lists with them. The table below indicates how each compound group is populated, and what is the status of its population.
Compound Groups
COMPOUND GROUP NAME POPULATION STATUS DATE POPULATED DESCRIPTION PROFILE TYPE # MEMBERS # HAZARDS
3-Pyridinecarbonitrile (and related compounds) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CN=C1)C#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 115 1
3,3'-DIMETHOXYBENZIDINE-BASED DYES incomplete

This compound group was populated from a National Toxicology Program "FINAL Report on Carcinogens Background Document for Dyes Metabolized to 3,3′-Dimethylbenzidine" at https://ntp.niehs.nih.gov/ntp/newhomeroc/roc10/dmob_no_appendices_508.pdf.

other 7 5
3,3'-DIMETHYLBENZIDINE-BASED DYES incomplete

This compound group was populated from a National Toxicology Program "FINAL Report on Carcinogens Background Document for Dyes Metabolized to 3,3′-Dimethylbenzidine" at https://ntp.niehs.nih.gov/ntp/newhomeroc/roc10/dmb_no_appendices_508.pdf.

other 9 5
4-Ethoxy-m-phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4-heptylphenol, branched and linear incomplete

This compound group has not yet been assigned a structural definition.

other 24 3
4-Methoxy-m-phenylenediamine and its sulfate salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4-Methyl-m-phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4-Nonylphenol, branched and linear, ethoxylated substances incomplete

This compound group was populated from reports provided by the US EPA, Canadian government, and ECHA, as well as searches for 'nonylphenol' in the ECHA C&L Inventory and in PubChem.

https://www.canada.ca/en/environment-climate-change/services/national-pollutant-release-inventory/report/sector-specific-tools-calculate-emissions/list-nonylphenol-ethoxylates.html

https://www.epa.gov/toxics-release-inventory-tri-program/addition-npes-category-tri-list-proposed-rule

http://echa.europa.eu/documents/10162/f24cf2d8-11d5-4495-9e18-065b34e94e0b

https://echa.europa.eu/information-on-chemicals/cl-inventory-database

https://pubchem.ncbi.nlm.nih.gov/

 

other 221 5
4-NONYLPHENOLS (linear and branched) incomplete This compound group has not yet been assigned a structural definition. other 9 26
4,4'-Methylenedianiline, 4,4'-Diaminodiphenylmethane (MDA) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC=C1CC2=CC=C(C=C2)N)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 1
5-sec-butyl-2-(2,4- dimethylcyclohex-3- en-1-yl)-5-methyl1,3-dioxane [1], 5- sec-butyl-2-(4,6- dimethylcyclohex-3- en-1-yl)-5-methyl1,3-dioxane [2] [covering any of the individual stereoisomers of [1] and [2] or any combination thereof] (karanal group) incomplete

This compound group has not yet been assigned a structural definition.

0 1
9,10-Anthracenedione, and related compounds incomplete

This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 504 1
Acetylcholine and its salts, (2-Acetoxyethyl)trimethylammonium hydroxide incomplete This compound group has not yet been assigned a structural definition. structure 1 1
ACID ANHYDRIDES incomplete This compound group is defined by the SMILES string 'C1~CC(=O)OC1=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 8 2
Acid mists, strong inorganic incomplete

This compound group has not yet been assigned a structural definition.

0 1
Acids generated from chromium trioxide and their oligomers incomplete This compound group has not yet been assigned a structural definition. other 9 2
Alkali persulfates (Sah) incomplete This compound group has not yet been assigned a structural definition. other 0 1
alkali salts and alkali earth salts of thiocyanic acid incomplete

This compound group has not yet been assigned a structural definition.

structure 1 0
alkali salts and alkali earth salts of thiocyanic acid, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

0 4
Alkanes, C6-C28 chloro- factions incomplete This compound group has not yet been assigned a structural definition. other 7 1
Alkanes, Petroleum gas (C1-C5 various factions) incomplete This compound group has not yet been assigned a structural definition. other 5 1
Alkenes, C12-14, hydroformylation products, (and distn. residues, ethoxylated or propoxylated), dihydrogen phosphates, sodium salts incomplete This compound group has not yet been assigned a structural definition. other 2 1
Alkylphenol Ethoxylates incomplete

This compound group has not yet been assigned a structural definition.

other 401 1
Alkylpyrrolidones incomplete

This compound group has not yet been assigned a structural definition.

structure 7 0
Alloclamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
aluminium alkyls incomplete

This compound group has not yet been assigned a structural definition.

other 0 5
Aluminium zirconium chloride hydroxide glycine complexes incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Aminoglycosides incomplete

This group has not been assigned a structural definition yet.

0 1
Amitriptyline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Amorphous silica subgroups (MAK list) incomplete

This compound group has been populated using subgroups listed by MAK Commission of Germany.

other 15 1
Amylases incomplete This compound group has not yet been assigned a structural definition. functional use 23 1
amylases with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

2 2
Amylocaine and its salts incomplete

This compound group has not yet been assigned a structural definition.

structure 1 1
Anabasin, salts incomplete

This compound group has not yet been assigned a structural definition.

other 0 1
Anabolic steroids incomplete

This group has not been assigned a structural definition yet.

0 2
Angiotensin converting enzyme (ACE) inhibitors incomplete

This group has not been assigned a structural definition yet.

0 1
Anhydrides, dicarboxylic and methanophthalic incomplete This compound group has not yet been assigned a structural definition. other 3 1
Anhydrides, tetrahydro- methylphthalic incomplete This compound group has not yet been assigned a structural definition. other 7 1
Anhydrides, tetrahydrophthalic incomplete This compound group has not yet been assigned a structural definition. other 4 1
Aniline homologs incomplete This compound group has not yet been assigned a structural definition. other 0 2
Anthracene oil, extracts and pastes incomplete This compound group has not yet been assigned a structural definition. other 10 1
Antimicrobials incomplete

The term “antimicrobials” is a general term to describe a variety of substances that kill or control the growth of microbes, including bacteria and fungi.

These substances are regulated as pesticides by the US Environmental Protection Agency and can present hazards to human and/or environmental health.

A great number of products on the market incorporate antimicrobials into their composition because they require preservation.  Water-based formulations and certain polymers are vulnerable to microbes that would otherwise feed on these materials and over time compromise their performance or appearance.

Some products on the market may include antimicrobials not for preservation, but to kill microbes that might make us sick.  However, to date there is no evidence that adding antimicrobials these products result in healthier populations, and the Centers for Disease Control & Prevention (CDC) and Food and Drug Administration (FDA) have both issued statements advising that adding antimicrobials to such products are unnecessary.

The inclusion of antimicrobials in finished products – especially when used as preservatives – is not always disclosed and it may be difficult to determine what additives are present, and in what amounts.

This is a partial list of antimicrobial additives that may be present in building products as identified by Healthy Building Network in 2016.  

Sources include the FDA: https://www.federalregister.gov/articles/2016/09/06/2016-21337/safety-and-effectiveness-of-consumer-antiseptics-topical-antimicrobial-drug-products-for

functional use 427 0
Antimicrobials in GSPI's 6 Classes incomplete

This compound group is based in part on the GADSL list of restricted antimicrobials at https://www.gadsl.org/ as "Biocidal coatings / biocidal additives, selected".

412 1
Antimicrobials used in building products incomplete This compound group has not yet been assigned a structural definition. functional use 43 0
Antimicrobials used in food production - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

fixed list 0 0
antimony compounds, with the exception of the tetroxide (Sb2O4), pentoxide (Sb2O5), trisulphide (Sb2S3), pentasulphide (Sb2S5) and those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

304 23
Apomorphine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Aromatic amines incomplete

This compound group is defined by the SMILES string 'C1=CC=C(C=C1)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 48 1
Aromatic Azo Compounds incomplete

This compound group is defined by the SMILES string 'C1=CC=C(C=C1)N=NC2=CC=CC=C2'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 12 1
Aromatic Hydrocarbon oils, - mixed incomplete This compound group has not yet been assigned a structural definition. other 3 1
Aromatic hydrocarbons, various fractions, treated or distillation, Pyrolysis Products incomplete This compound group has not yet been assigned a structural definition. other 13 1
arsenic acid and its salts with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

111 50
Arsenic acid and its salts with the exception of those specified elsewhere in Annex XVII of Regulation (EC) No 1907/2006 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

108 45
Arsenic Compounds, Soluble incomplete

This compound group was populated from Table 1 of "Arsenic, inorganic and soluble salts Evaluation of health hazards and proposal of a health-based quality criterion for drinking water" Environmental Project No. 1532, 2014. Danish Ministry of the Environment at https://www2.mst.dk/Udgiv/publications/2014/01/978-87-93026-86-5.pdf

other 14 34
arsenic compounds, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

1984 37
Asbestos compounds incomplete This compound group has not yet been assigned a structural definition. other 28 12
Azacyclonol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Barbiturates incomplete

This group has not been assigned a structural definition yet.

0 2
barium salts, with the exception of barium sulphate, salts of 1-azo-2-hydroxynaphthalenyl aryl sulphonic acid, and of salts specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

2 3
Bendroflumethiazide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Benzatropine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Benzene, Halogenated derivatives incomplete This compound group has not yet been assigned a structural definition. other 24 1
Benzenediamine, N,N'-mixed (phenyl, tolyl and xylyl derivatives of) incomplete This compound group has not yet been assigned a structural definition. other 2 1
Benzenedicarboxylic acid, branched and linear alkyl esters incomplete This compound group has not yet been assigned a structural definition. other 3 1
Benzenesulfonic acid, and other substituted compounds incomplete This compound group has not yet been assigned a structural definition. other 10 1
benzidine based azo dyes 4,4'-diarylazobiphenyl dyes, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

0 18
BENZIDINE-BASED DYES incomplete This compound group has not yet been assigned a structural definition. other 49 17
Benzidine-related compounds / Benzidine derivatives incomplete

This compound group has not yet been assigned a structural definition.

103 2
Benzo[b]thiophen-3(2H)-one, (and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 5 1
Benzodiazepines incomplete

This compound group has not yet been assigned a structural definition.

other 3 1
beryllium compounds with the exception of aluminium beryllium silicates, and with those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

136 25
Betoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Biocidal coatings / biocidal additives (GADSL list) incomplete

This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/

fixed list 390 0
Biocides incomplete

This compound group has not yet been assigned a structural definition.

functional use 393 0
Biphenamine and its salts, 2-Diethylaminoethyl 3-hydroxy-4-phenylbenzoate incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Bisphenol A (BPA) Structural Analogues incomplete

This compound group was populated in part from chemicals in the NTP Research Report on Biological Activity of Bisphenol A (BPA) Structural Analogues and Functional Alternatives: Research Report 4, National Toxicology Program, October 2017.

https://ntp.niehs.nih.gov/ntp/results/pubs/rr/reports/rr04_508.pdf

 

The following chemicals were incorporated from HBN research:

  • 127-54-8 Bisphenol G
  • 13595-25-0 Bisphenol M
  • 129188-99-4 Bisphenol TMC
  • 599-64-4 2-PHENYL-2-(4-HYDROXYPHENYL)PROPANE
other 29 0
Bitumens (MAK list) incomplete

This groups is populated from chemicals in the MAK list.

other 5 6
Blasticidin-S, salts incomplete

This compound group has not yet been assigned a structural definition.

other 0 1
BORON COMPOUNDS incomplete This compound group is defined by the SMILES string '[B]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 236 3
Brominated and chlorinated organic compounds used as flame retardants - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

functional use 0 0
BROMINATED FLAME RETARDANTS (BFR) incomplete This compound group has not yet been assigned a structural definition. functional use 262 11
Brominated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[Br]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 954 0
Bromofluorocarbons incomplete

This compound group has not yet been assigned a structural definition.

other 8 1
Bromoxynil salts incomplete

This compound group is defined by the SMILES string 'C1=C(C=C(C(=C1Br)O)Br)C#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 2
Brompheniramine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butanilicaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butopiprine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butyl phenols incomplete

Populated from Swedish EPA

http://webapps.kemi.se/flodesanalyser/

other 62 1
Butylbenzyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Cadmium Compounds, Soluble incomplete

This compound group is populated from Table 1-1 of NTP Report on Carcinogens 1997 Background Document for Cadmium at https://ntp.niehs.nih.gov/ntp/newhomeroc/other_background/cadmium_508.pdf.

other 10 40
cadmium compounds, with the exception of cadmium sulphoselenide, reaction of cadmium sulphide with zinc sulphide, reaction of cadmium sulphide with mercury sulphide, and those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals listed.

369 44
Caramiphen and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Carboxylic acids (higher fatty acids) barium salts incomplete This compound group has not yet been assigned a structural definition. other 1 1
Cartap, salts incomplete

This compound group has not yet been assigned a structural definition.

other 0 4
CCRIS 33 and 28 incomplete This compound group has not yet been assigned a structural definition. other 1 2
cellulases with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

0 0
Cephaeline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Certain Phthalates (OSPAR) incomplete

DBP and DEHP were added to the OSPAR List of Chemicals for Priority Action in 1998 as part of the group “certain phthalates”. https://www.ospar.org/documents?v=7028

fixed list 4 12
Chloramine T and related compounds, Tosylchloramide sodium (INN) incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Chlordimeform, salts incomplete

This compound group has not yet been assigned a structural definition.

other 0 4