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
Nickel phosphates and phosphinates incomplete This compound group is defined by the SMILES string 'Phosphate: [O-]P(=O)([O-])[O-].[Ni+2] Phosphide...'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 7 1
Nickel phosphides incomplete This compound group has not yet been assigned a structural definition. other 1 1
Nickel silicates incomplete This compound group has not yet been assigned a structural definition. other 7 1
Nickel silicides incomplete This compound group has not yet been assigned a structural definition. other 4 1
Nitrilotriacetic acid sodium salts incomplete

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

other 5 2
Nitro PAHS incomplete This compound group has not yet been assigned a structural definition. other 9 1
Nitrophenols incomplete This compound group has not yet been assigned a structural definition. other 8 1
Nitropyrene compounds incomplete This compound group has not yet been assigned a structural definition. other 4 1
Nitrosamines incomplete

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

other 23 1
nitrotoluidines, 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.

other 0 5
Nitrous acid, salts incomplete

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

other 0 3
Non-chlorinated Phenols incomplete This compound group has not yet been assigned a structural definition. other 2 1
Nonylphenol ethoxylates (NPEs) 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, PubChem and the 2016 GADSL list.

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/

http://www.gadsl.org/

other 39 23
Nonylphenol, branched and linear, ethoxylated, EO =< 11 mol incomplete

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

other 0 24
Nonylphenol, branched and linear, ethoxylated, EO > 11 mol incomplete

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

other 0 24
Nonylphenols incomplete This compound group has not yet been assigned a structural definition. other 57 21
Nonylphenols and Nonylphenol Ethoxylates (NPEs) incomplete

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

other 97 11
o-Dianisidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 1 4
o-Tolidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 1 3
Octylphenol ethoxylates incomplete This compound group is defined by the SMILES string 'CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 18 5
Octylphenol ethoxylates and related compounds incomplete This compound group has not yet been assigned a structural definition. other 44 2
Octylphenols incomplete This compound group has not yet been assigned a structural definition. other 22 2
Octyltin compounds in progress

This compound group is populated by its subgroups.

other 19 8
Organic compounds of mercury 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.

other 759 34
Organotin Compounds (OSPAR group) incomplete

The group of organic tin compounds identified by OSPAR for priority action comprises mono-, di-, tri and tetrabutyl and triphenyl tin compounds. https://www.ospar.org/documents?v=7271

other 173 7
Palygorskite fibers (> 5µm in length) incomplete

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

other 1 2
Parabens incomplete This compound group has not yet been assigned a structural definition. other 4 1
Paraffin oils (petroleum) incomplete This compound group has not yet been assigned a structural definition. other 16 1
Paraffin waxes (coal) incomplete This compound group has not yet been assigned a structural definition. other 5 1
Paraquat, salts incomplete

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

other 0 9
Particulate matter (≤10 microns) incomplete This compound group has not yet been assigned a structural definition. other 0 1
Pentachlorophenol salts and esters incomplete

This compound group is defined by the SMILES string 'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. It was populated from the Proposal to list pentachlorophenol and its salts and esters in Annexes A, B and/or C to the Stockholm Convention on Persistent Organic Pollutants as well as the 2016 GADSL list at http://www.gadsl.org/

other 8 4
Pentane isomers incomplete This compound group has not yet been assigned a structural definition. other 5 1
Per and Polyfluorinated Alkyl Substances (PFAS) / Perfluorinated Compounds (PFCs) incomplete

This group is populated by the Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ as well as members of subgroups.

other 4895 5
Perboric acid (H3BO2(O2)), and other sodium salts incomplete This compound group is defined by the SMILES string '[Na+].[O-]OB=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 11 1
PERFLUORINATED ALKYL SUBSTANCES (PFAS), LONG-CHAIN incomplete

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

other 134 10
PERFLUORINATED ALKYL SUBSTANCES (PFAS), SHORT-CHAIN incomplete

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

other 4 8
Perfluorobutanoic acid and its salts and precursors incomplete

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

other 0 0
PERFLUOROCARBONS, SHORT-CHAIN incomplete This compound group has not yet been assigned a structural definition. other 6 5
Perfluorocarboxylic Acids (PFCAs), Long-Chain (C9-C20), their Salts, and their Precursors incomplete

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

other 0 1
Perfluorohexane sulfonic acid (PFHxS), its salts and PFHxS-related compounds incomplete

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

other 2 6
Perfluorooctane sulfonamides incomplete

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

other 5 1
Perfluorooctane sulfonates C8F17SO2X (X = OH, Metal salt, halide, amide, and other derivatives including polymers) (PFOS), all members incomplete

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

other 9 5
Perfluorooctanoic Acid (PFOA) Salts, and Its Precursors incomplete This compound group has not yet been assigned a structural definition. other 3 2
perfluorooctanoic acid (PFOA), its salts and PFOA-related substances incomplete other 80 1
Perfluorooctanoic acid inorganic salts incomplete

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

other 0 2
Perfluorooctyl silanes incomplete

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

other 0 0
Persulfate salts incomplete

This compound group is defined by the SMILES string '[O-]S(=O)(=O)OOS(=O)(=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. Persulfate salts populated per SIDS Initial Assessment Report For SIAM 20 http://www.chem.unep.ch/irptc/sids/oecdsids/Persulfates.pdf

other 4 2
Petrolatum (petroleum), treated and untreated incomplete This compound group has not yet been assigned a structural definition. other 34 1
Petroleum distillates incomplete This compound group has not yet been assigned a structural definition. other 118 1
Petroleum products incomplete This compound group has not yet been assigned a structural definition. other 7 1
Petroleum, Crude oil incomplete This compound group has not yet been assigned a structural definition. other 2 2
PFNA, Perfluorononan-1-oic-acid and its salts incomplete

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

other 3 0
PFNA, Perfluorononan-1-oic-acid and its sodium and ammonium salts incomplete

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

other 0 0
Phenylenediamine compounds incomplete

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

other 16 0
PHENYLHYDRAZINE SALTS in progress

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

other 4 4
Piperazine salts incomplete

This compound group is defined by the SMILES string 'C1CNCCN1'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 3533 1
Piproctanyl salts incomplete

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

other 0 3
POLYBROMINATED BIPHENYLS (PBBs) complete

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

other 54 28
Polybrominated dibenzodioxins incomplete

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

other 0 2
Polybrominated dibenzofurans incomplete This compound group has not yet been assigned a structural definition. other 0 3
POLYBROMINATED DIPHENYL ETHERS (PBDE) incomplete This compound group has not yet been assigned a structural definition. other 23 21
Polybrominated terphenyls (PBT) incomplete

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

other 7 0
POLYCHLORINATED ALKANES incomplete This compound group has not yet been assigned a structural definition. other 0 4
POLYCHLORINATED BIPHENYLS (PCBs) incomplete

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

other 234 29
POLYCHLORINATED DIBENZO-P-DIOXINS (PCDD) incomplete This compound group has not yet been assigned a structural definition. other 8 21
POLYCHLORINATED DIBENZOFURANS (PCDF) incomplete This compound group has not yet been assigned a structural definition. other 10 9
POLYCHLORINATED NAPHTHALENES (PCN) incomplete

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

other 20 10
Polychlorinated terphenyls (PCTs) incomplete This compound group has not yet been assigned a structural definition. other 1 3
POLYCYCLIC AROMATIC COMPOUNDS - Compound Group incomplete This compound group has not yet been assigned a structural definition. other 77 3
POLYCYCLIC AROMATIC HYDROCARBONS (PAH) complete

This list is drawn from:

other 71 12
polyethlyenepolyamines 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.

other 0 6
Potassium Titanates incomplete This compound group has not yet been assigned a structural definition. other 5 1
Propanedinitrile, (and related derivatives) incomplete This compound group has not yet been assigned a structural definition. other 141 1
Propanenitrile, (and related derivatives) incomplete This compound group has not yet been assigned a structural definition. other 320 1
PROPYLENE GLYCOL & GLYCOL ETHERS (PGES) incomplete

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

other 28 0
PVC related polymers incomplete This compound group has not yet been assigned a structural definition. other 54 1
Pyrethrins incomplete This compound group has not yet been assigned a structural definition. other 9 1
pyrethrins including cinerins incomplete

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

other 4 0
Pyrethroids incomplete This compound group has not yet been assigned a structural definition. other 22 1
Pyrolysis products of organic materials with high levels of PAHs incomplete

This list is populated from the 2018 MAK document, where listings for specific chemicals were not available:

"Many of the PAH which occur regularly in pyrolysis products are carcinogenic in animal studies. They are present at particularly high levels in brown coal tars (soft coal tars), coal tars (black coal tars), coal tar pitches, coal tar oils, coke oven emissions."

other 15 0
QUATERNARY AMMONIUM COMPOUNDS complete 07/09/19

This compound group was populated from a manual search of the Pharos database. 

other 120 1
Raffinates (petroleum), and various treated and processed fractions incomplete This compound group has not yet been assigned a structural definition. other 10 1
Refractory Ceramic Fibers (with alkaline oxide and alkali earth oxide content less or equal to 18 % by weight) incomplete This compound group has not yet been assigned a structural definition. other 5 8
Refractory Ceramic Fibres with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008, [with alkaline oxide and alkali earth oxide content less or equal to 18 % by weight] incomplete

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

other 3 10
Residual oils (petroleum), treated incomplete This compound group has not yet been assigned a structural definition. other 12 1
Residues (coal tar) incomplete This compound group has not yet been assigned a structural definition. other 3 1
Residues (petroleum) and similar products incomplete This compound group has not yet been assigned a structural definition. other 58 1
Resin acids and Rosin acids, salts and hydrogenated esters incomplete This compound group has not yet been assigned a structural definition. other 4 1
Rhodium compounds, inorganic in progress This compound group is defined by the SMILES string '[Rh]' 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 1
Salinomycin, salts incomplete

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

other 0 1
salts and esters of dinex incomplete

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

other 0 5
salts and esters of dinosam incomplete

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

other 0 5
salts and esters of dinoseb, 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.

other 2 10
Salts and esters of dinoseb, 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.

other 2 4
salts and esters of MCPA incomplete

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

other 0 5
salts and esters of MCPB incomplete

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

other 0 1
salts of 4,4'-carbonimidoylbis[N,N-dimethylaniline] complete

The IARC monograph Auramine and Auramine Production in volume 99 lists the following commercially relevant salts: sulfate, nitrate, nitrite, acetates, propionates, bromides, iodides, salts of alkyl-, aralkyl-, or arylsulfonic acids, thiocyanates, and phosphates. CASRN were found for sulfate, nitrate and acetate.

https://monographs.iarc.fr/wp-content/uploads/2018/06/mono99-9.pdf

other 4 5
salts of 4,4'-thiodianiline incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=[CH1][CH1]=C1[SD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 2
salts of aconitine incomplete

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

other 0 2