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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
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 91 13
Octylphenol ethoxylates and related compounds incomplete This compound group has not yet been assigned a structural definition. other 125 6
Octylphenols incomplete This compound group has not yet been assigned a structural definition. other 30 8
Octyltin compounds in progress

This compound group is populated by its subgroups.

other 138 17
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 776 54
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 220 17
Palygorskite fibers (> 5µm in length) incomplete

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

other 2 3
Parabens incomplete This compound group has not yet been assigned a structural definition. other 11 3
Paraffin oils (petroleum) incomplete This compound group has not yet been assigned a structural definition. other 16 0
Paraffin waxes (coal) incomplete This compound group has not yet been assigned a structural definition. other 5 0
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
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:

  • Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ 
  • PFAS Master List of PFAS Substances (https://comptox.epa.gov/dashboard/chemical-lists/PFASMASTER), a consolidated list of PFAS substances compiled by the EPA and includes the EPA research list of PFAS compiled from internal, literature, and public sources; complete list of DMSO-solubilized PFAS in EPA's ToxCast inventory; a prioritized subset of the larger ToxCast chemical inventory; a list of chemicals procured but found to be insoluble in DMSO above 5mM; the OECD New Comprehensive Global Database; KEMI Swedish Chemicals Agency Report; compilation by community effort in 2015; structure-based Markush PFAS categories (capabilities under development); PFAS structures containing a specific defined substructures; and PFAS chemicals without explicit structures (polymers and other UVCB chemicals)
  • Members of subgroups
other 10776 13
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 31 0
PERFLUORINATED ALKYL SUBSTANCES (PFAS), LONG-CHAIN incomplete

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

other 192 18
PERFLUORINATED ALKYL SUBSTANCES (PFAS), SHORT-CHAIN incomplete

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

other 4 16
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 14
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 5
Perfluorohexane sulfonic acid (PFHxS), its salts and PFHxS-related compounds incomplete

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

other 38 17
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 19 13
Perfluorooctanoic Acid (PFOA) Salts, and Its Precursors incomplete This compound group has not yet been assigned a structural definition. other 3 11
perfluorooctanoic acid (PFOA), its salts and PFOA-related substances incomplete other 79 10
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 3
Petrolatum (petroleum), treated and untreated incomplete This compound group has not yet been assigned a structural definition. other 34 0
Petroleum distillates incomplete This compound group has not yet been assigned a structural definition. other 118 2
Petroleum products incomplete This compound group has not yet been assigned a structural definition. other 7 2
Petroleum, Crude oil incomplete This compound group has not yet been assigned a structural definition. other 2 1
PFNA, Perfluorononan-1-oic-acid and its salts incomplete

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

other 3 4
PFNA, Perfluorononan-1-oic-acid and its sodium and ammonium salts complete 02/27/23

ECHA chemical group parent

other 3 6
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 6
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 3534 0
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 56 48
Polybrominated dibenzodioxins incomplete

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

other 0 1
Polybrominated dibenzofurans incomplete This compound group has not yet been assigned a structural definition. other 0 2
POLYBROMINATED DIPHENYL ETHERS (PBDE) incomplete This compound group has not yet been assigned a structural definition. other 42 38
Polybrominated terphenyls (PBT) incomplete

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

other 7 1
POLYCHLORINATED ALKANES incomplete This compound group has not yet been assigned a structural definition. other 68 12
POLYCHLORINATED BIPHENYLS (PCBs) incomplete

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

other 240 38
POLYCHLORINATED DIBENZO-P-DIOXINS (PCDD) incomplete This compound group has not yet been assigned a structural definition. other 8 28
POLYCHLORINATED DIBENZOFURANS (PCDF) incomplete This compound group has not yet been assigned a structural definition. other 10 21
POLYCHLORINATED NAPHTHALENES (PCN) incomplete

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

other 20 20
Polychlorinated terphenyls (PCTs) incomplete This compound group has not yet been assigned a structural definition. other 1 6
POLYCYCLIC AROMATIC COMPOUNDS - Compound Group incomplete This compound group has not yet been assigned a structural definition. other 102 6
POLYCYCLIC AROMATIC HYDROCARBONS (PAHs) complete

This list is drawn from:

other 95 20
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 7
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 0
Propanenitrile, (and related derivatives) incomplete This compound group has not yet been assigned a structural definition. other 322 0
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 134 4
Pyrethrins incomplete This compound group has not yet been assigned a structural definition. other 9 2
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 32 3
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 0
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 13
Residual oils (petroleum), treated incomplete This compound group has not yet been assigned a structural definition. other 13 0
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 0
Resin acids and Rosin acids, salts and hydrogenated esters incomplete This compound group has not yet been assigned a structural definition. other 4 0
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 12
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 5
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 6
salts of aconitine incomplete

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

other 1 3
salts of atropine incomplete

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

other 1 3
salts of dichlorprop incomplete

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

other 1 3
salts of glyphosate incomplete

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

other 1 0
Salts of hydrogen cyanide with the exception of complex cyanides and those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group has not yet been assigned a structural definition.  Complex cyanides include ferrocyanides, ferricyanides and mercuric oxycyanide.

Omitted chemicals (those specified in Annex VI) include 

  • calcium cyanide
  • nickel dicyanide
  • cadmium cyanide
  • Gold cyanide
  • Platinum dicyanide
  • Mercury dicyanide
  • Potassium cyanide
  • Zinc cyanide
  • Tetraethylammonium cyanide
  • Silver cyanide
  • Sodium cyanide
  • Barium cyanide
  • Cadmium dipotassium tetracyanide
  • Benzoyl cyanide
  • Palladium dicyanide
  • Copper cyanide
  • Tetrabutylammonium cyanide
other 10 13
salts of hyoscine incomplete

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

other 1 4
salts of hyoscyamine incomplete

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

other 1 3
salts of oxalic acid incomplete

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

other 2 0
salts of physostigmine incomplete

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

other 0 2
salts of picric acid incomplete

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

other 0 4
salts of pilocarpine incomplete

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

other 1 3
Selenium compounds, inorganic in progress This compound group is defined by the SMILES string '[Se]' 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
Sepiolite compounds incomplete This compound group has not yet been assigned a structural definition. other 3 1
Short-Chain Chlorinated Paraffins (SCCP) incomplete

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

other 3 19
SILANE & SILOXANES GROUP incomplete This compound group has not yet been assigned a structural definition. other 48 0
Silanes incomplete This compound group has not yet been assigned a structural definition. other 27 0
Slack wax (petroleum), treated Slack wax incomplete This compound group has not yet been assigned a structural definition. other 10 0
Solvent naphtha (coal), and related compounds incomplete This compound group has not yet been assigned a structural definition. other 7 0
Solvent naphtha (petroleum), and related processed products incomplete This compound group has not yet been assigned a structural definition. other 15 0
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-3',6'-dihydroxy- (eosin and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 12 0
Strong Inorganic Acid Mists Containing Sulfuric Acid incomplete

This group has not been assigned a structural definition yet.

other 0 1
Styrene and derivatives incomplete This compound group has not yet been assigned a structural definition. other 26 0