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
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanetriol and any of its mono-, di- or tri-O-(alkyl) derivatives incomplete

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

structure 0 1
(R)-1-(2-Piperidyl)acetone incomplete This compound group has not yet been assigned a structural definition. structure 1 1
1-Heptanesulfonamide, decafluorinated compounds (CA SCP list) complete

This compound group is populated from the CA Safer Consumer Products list at https://dtsc.ca.gov/scp/.

fixed list 10 12
1-Methoxy-2,4-diaminobenzene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
11-α-Hydroxypregn-4-ene-3,20-dione and its esters incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2-(4-Allyl-2-methoxyphenoxy)-N,N-diethylacetamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2-Hydrazinoethanol, salts incomplete

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

other 0 1
2-Methylheptylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 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 268 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 156 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 2
2,4-Diaminophenylethanol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 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 5 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 593 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 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
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 434 3
Aflatoxins complete 03/08/18

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

6 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 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
Alkylphenols and related compounds complete 07/28/17

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

other 568 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
ALUMINUM COMPOUNDS in progress

This compound group is populated from some of the aluminum compounds in Pharos. The AOEC listing is applied to the specific chemicals listed in their database rather than the entire group.

element 84 2
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 428 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".

413 1
Antimicrobials used in building products incomplete This compound group has not yet been assigned a structural definition. functional use 45 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 954 20
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 292 26
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 239 20
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
ARISTOLOCHIC ACIDS complete 07/09/19

Aristolochic Acid I and II are the most common.

https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7179

fixed list 3 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 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.

113 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.

110 45
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 126 44
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 2299 33
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 446 41
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 1566 34
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.

1988 37
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 8 44
Arsenous acid salts in progress

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

other 5 41
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
Azacyclonol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Azocolourants and Azodyes complete 10/16/20

This compound group is populated from multiple sources, including the AZODYES chemical list at https://comptox.epa.gov/dashboard/chemical_lists/AZODYES.

functional use 322 1
Barbiturates incomplete

This group has not been assigned a structural definition yet.

0 2
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 55 5
Barium compounds, soluble complete 03/09/20

This compound group is populated from a list of soluble Barium compounds in https://www.atsdr.cdc.gov/toxprofiles/tp24-c4.pdf.

other 11 6
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.

555 1
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