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
1-Heptanesulfonamide, decafluorinated compounds (CA SCP list) complete

This compound group is populated from the CA Safer Consumer Products list.

fixed list 10 10
1-Octanesulfonamide, heptadecafluorinated compounds and salts incomplete

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

structure 14 1
1,2,3,4,5,6-hexachlorcyclohexanes 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 5
2-Hydrazinoethanol, salts incomplete

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

other 0 1
2-Naphthalenecarboxamide derivatives incomplete

This compound group is defined by the SMILES string 'C1=CC=C2C=C(C=CC2=C1)C(=O)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 331 1
2-Naphthalenol (and compounds) incomplete

This compound group is defined by the SMILES string 'C1=CC=C2C=C(C=CC2=C1)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 187 1
2-naphthylamine salts incomplete

This compound group is defined by the SMILES string '[CH1]2=[CH1][CH1]=C1[CH1]=C([CH1]=[CH1]C1=[CH1]2)[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 3 7
2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propionic acid, its salts and its acyl halides incomplete

This group has not been assigned a structural definition.

0 1
2,4-Dichloro-6-nitrophenol, salts incomplete

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

other 0 1
2,4-Dichlorophenoxy-acetic acid salts and esters incomplete This compound group is defined by the SMILES string 'C1=CC(=C(C=C1Cl)Cl)OCC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 0 0
2,4,5-T salts and esters incomplete

This compound group is defined by the SMILES string 'C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 7 7
2,4,5-TRIMETHYLANILINE STRONG ACID SALTS complete

The only strong acid salt found was the HCl salt.

other 2 1
2,7-Naphthalenedisulfonic acids (and salts of) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 715 1
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 119 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 10 3
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 15 3
4-heptylphenol, branched and linear incomplete

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

other 24 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 3
4-NONYLPHENOLS (linear and branched) incomplete This compound group has not yet been assigned a structural definition. other 9 23
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 9 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 0
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 566 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 23 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
ACRYLATES complete 08/14/19

This compound group is defined by the SMILES/SMARTS string 'OC(=O)[CD2]=[CD1]' and limited to compounds with a molecular weight < 200 Da. The molecular weight cutoff is arbitrary, but is intended to capture the bulk of the compounds with potential to be used commercially / as monomers without including an overwhelming number of compounds. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 800 1
Aflatoxins complete 03/08/18

Group members were obtained from IARC VOL.: 82 (2002) (p. 171)

10 3
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 14 1
Alkanes, Petroleum gas (C1-C5 various factions) incomplete This compound group has not yet been assigned a structural definition. other 6 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 400 0
Alkylphenols and related compounds complete 07/28/17

This group is populated by more specific groups of alkylphenols and alkylphenol ethoxylates.

other 617 0
Alkylpyrrolidones incomplete

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

structure 14 0
aluminium alkyls incomplete

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

other 0 6
ALUMINUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Al]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 307 3
Aminoglycosides incomplete

This group has not been assigned a structural definition yet.

0 1
Amorphous silica subgroups (MAK list) incomplete

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

other 189 1
Amylases incomplete This compound group has not yet been assigned a structural definition. functional use 39 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.

5 2
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 8 1
Anhydrides, tetrahydro- methylphthalic incomplete This compound group has not yet been assigned a structural definition. other 31 1
Anhydrides, tetrahydrophthalic incomplete This compound group has not yet been assigned a structural definition. other 18 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 1129 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/.

1120 1
Antimicrobials used in building products incomplete This compound group has not yet been assigned a structural definition. functional use 147 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 complete 06/06/18

This compound group is defined by the SMILES string '[Sb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

element 1065 16
Antimony compounds, inorganic in progress This compound group is defined by the SMILES string '[Sb]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 355 22
Antimony Compounds, Organic complete 06/06/18

This compound group is defined by the SMILES string 'C[Sb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 248 16
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.

382 19
ARISTOLOCHIC ACIDS complete 07/09/19

Aristolochic Acid I and II are the most common.

https://toxnet.nlm.nih.gov/cgi-bin/sis/search/a?dbs+hsdb:@term+@DOCNO+7179

fixed list 5 4
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 90 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 20 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 44
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 39
Arsenic Acid Salts complete 08/15/16

This compound group is defined by the SMILES string 'O[As](=O)(O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 124 38
ARSENIC COMPOUNDS in progress This compound group is defined by the SMILES string '[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 2058 27
ARSENIC COMPOUNDS, INORGANIC in progress This compound group is defined by the SMILES string '[As]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 442 35
ARSENIC COMPOUNDS, ORGANIC complete 08/15/16 This compound group is defined by the SMILES string 'C[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 1588 28
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 28
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.

2008 34
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 8 37
Arsenous acid salts in progress

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

other 5 35
Asbestos compounds incomplete This compound group has not yet been assigned a structural definition. other 28 12
Asbestos Fibers complete 06/04/18

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

other 12 12
Azocolourants and Azodyes incomplete This compound group has not yet been assigned a structural definition. functional use 74 1
Barbiturates incomplete

This group has not been assigned a structural definition yet.

0 1
BARIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Ba]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 95 5
Barium Salts complete 08/03/18

This compound group is defined by the SMILES string '[BaD0]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

771 0
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.

3 2
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 4 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 15 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 16
BENZIDINE SALTS in progress

This compound group is defined by the SMILES string '[CH]1=[CH][C](=[CH][CH]=C1C2=[CH][CH]=[C]([CH]=[CH]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 61 8
BENZIDINE-BASED DYES incomplete This compound group has not yet been assigned a structural definition. other 73 15
Benzidine-related compounds incomplete

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

148 0
Benzo[b]thiophen-3(2H)-one, (and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 10 1
Benzodiazepines incomplete

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

other 5 1
BERYLLIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Be]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 163 11
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.

155 20
Beryllium inorganic compounds in progress This compound group is defined by the SMILES string '[Be]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 0 2
Biocidal coatings / biocidal additives (GADSL list) incomplete

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

fixed list 1061 0
biocides incomplete This compound group has not yet been assigned a structural definition. functional use 1074 0
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 55 0
Bisphenol A (BPA)-based chemicals and polymers complete

This compound group is a curated selection of compounds in the Pharos database whose names include Bisphenol A.

586 0
Bisphenols in GSPI's 6 Classes in progress 11/08/19 43 1
Bitumens in progress

This compound group is defined based on IARC Monograph 103 at https://monographs.iarc.fr/wp-content/uploads/2018/06/mono103.pdf.

"This monograph concerns only bitumens produced by petroleum refining and not naturally ocurring bitumens. Thus the term "bitumens", as used in this volume, refers to the products derived from residues resulting from vacuum distillation of selected petroleum crude oils."

84 4
Bitumens (MAK list) incomplete

This groups is populated from chemicals in the MAK list.

other 10 6