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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
Methylphenidate and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Methyprylon and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Mineral wool, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 [with alkaline oxide and alkali earth oxide content greater than 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.

0 0
Monensin, salts incomplete

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

other 0 1
monoalkyl or monoaryl or monoalkyaryl esters of methacrylic acid incomplete

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

other 1 0
monoalkyl or monoaryl or monoalkyaryl esters of methacrylic 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 0
monoalkyl or monoaryl or monoalkylaryl esters of acrylic acid incomplete

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

other 1 0
monoalkyl or monoaryl or monoalkylaryl esters of acrylic 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.

other 0 4
Morpholine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
N-5-Chlorobenzoxazol-2-ylacetamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
N-Alkyl toluidine incomplete

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

other 0 5
N-Alkyl toluidine, salts incomplete

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

Because of the heterogeneity of the alkyl groups, populating this group through a structural search may not be feasible. As a starting point, the following three structures get close but do not constrain the alkyl group properly (o, m, p): [CH3]C1=C([CH1]=[CH1][CH1]=[CH1]1)[ND2][CH2] plus [CH1]1=C([CH1]=C([CH1]=[CH1]1)[CH3])[ND2][CH2] plus [CH1]1=C([CH1]=[CH1]C(=[CH1]1)[CH3])[ND2][CH2]

other 3 4
N,N-bis(2-Chloroethyl)methylamine N-oxide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
N,N''-bis(4-Chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediamidine digluconate, Chlorhexidine and its salts, Chlorhexidine gluconate incomplete This compound group has not yet been assigned a structural definition. structure 3 0
Nalorphine, its salts and ethers incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Naphazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Naphtha (petroleum), treated fractions, - unspecified incomplete This compound group has not yet been assigned a structural definition. other 64 0
Naphthenic oils (petroleum), dewaxed light and heavy, Baseoil - unspecified incomplete This compound group has not yet been assigned a structural definition. other 4 0
Natural gas (petroleum), condensates - unspecified incomplete This compound group has not yet been assigned a structural definition. other 5 0
Neodymium and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Neostigmine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Nerium oleander its extracts and its glycosides, Oleandrin incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Nickel (soluble compounds) incomplete other 0 1
Nickel acetate similar soluble salts incomplete This compound group has not yet been assigned a structural definition. other 1 24
Nickel bis(sulfate)s incomplete This compound group is defined by the SMILES string '[Ni+2].[O-]S(=O)(=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 2 0
Nickel borides incomplete This compound group has not yet been assigned a structural definition. other 5 0
Nickel carbonates incomplete This compound group is defined by the SMILES string '[Ni+2].C(=O)([OX1-])[OX1-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 5 0
NICKEL COMPOUNDS, INSOLUBLE incomplete This compound group has not yet been assigned a structural definition. other 0 24
NICKEL COMPOUNDS, SOLUBLE incomplete This group was populated based on: http://www.osha.gov/SLTC/healthguidelines/nickelsolublecompounds/recognition.html other 5 25
Nickel compounds, sulfidic incomplete This compound group has not yet been assigned a structural definition. structure 6 25
Nickel formates incomplete This compound group is defined by the SMILES string '[Ni+2].[CH1](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 3 0
Nickel halides incomplete This compound group is defined by the SMILES string '[Ni+2].[F,Cl,Br,I;X0-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 4 0
Nickel hydroxides incomplete This compound group is defined by the SMILES string '[Ni+2].[OX1H-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 3 0
Nickel nitrates incomplete This compound group is defined by the SMILES string '[Ni+2].[N+](=O)([O-])[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 3 0
Nickel oxalates incomplete This compound group is defined by the SMILES string '[Ni+2].C(=O)(C(=O)[O-])[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 2 0
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 0
Nickel phosphides incomplete This compound group has not yet been assigned a structural definition. other 1 0
Nickel silicates incomplete This compound group has not yet been assigned a structural definition. other 7 0
Nickel silicides incomplete This compound group has not yet been assigned a structural definition. other 4 0
Nickel, other organic compounds incomplete This compound group is defined by the SMILES string 'C[Ni]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 31 0
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 1
Nitrites, inorganic, except sodium nitrite incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Nitro PAHS incomplete This compound group has not yet been assigned a structural definition. other 9 0
Nitrocresols and their alkali metal salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Nitrophenols incomplete This compound group has not yet been assigned a structural definition. other 8 0
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 0
nitrotoluidines incomplete

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

structure 1 0
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
Nitroxoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
NON HALOGENATED FLAME RETARDANTS incomplete This compound group has not yet been assigned a structural definition. functional use 239 2
Non-arsenical insecticides (occupational exposures in spraying and application of) incomplete

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

0 1
Non-chlorinated Phenols incomplete This compound group has not yet been assigned a structural definition. other 2 0
Non-halogenated aromatic phosphates - Biomonitoring CA incomplete

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

fixed list 0 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 308 30
Nonylphenol, branched and linear, ethoxylated, EO =< 11 mol incomplete

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

other 0 31
Nonylphenol, branched and linear, ethoxylated, EO > 11 mol incomplete

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

other 0 31
Nonylphenols incomplete This compound group has not yet been assigned a structural definition. other 81 26
Nonylphenols and Nonylphenol Ethoxylates (NPEs) incomplete

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

other 373 14
Noradrenaline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Noscapine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
o-dianisidine based azo dyes 4,4'-diarylazo-3,3'-dimethoxybiphenyl dyes with the exception of those mentioned 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 7
o-Dianisidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 1 2
o-tolidine based dyes 4,4'-diarylazo-3,3'-dimethylbiphenyl dyes, with the exception of those mentioned 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 6
o-Tolidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 1 3
Octamoxin and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Octamylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Octodrine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
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 9
Octylphenol ethoxylates and related compounds incomplete This compound group has not yet been assigned a structural definition. other 125 4
Octylphenols incomplete This compound group has not yet been assigned a structural definition. other 30 5
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 775 42
Organophosphorous flame retardants (OPFRs) incomplete

This compound group is populated from lists of organophosphorous / organophosphate flame retardants from multiple commercial and academic sources.

functional use 178 3
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 219 9
ortho-Phthalates - Biomonitoring CA incomplete

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

fixed list 54 1
Other PFAA precursors and related compounds - perfluoroalkyl ones incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

315 9
Other PFAA precursors or related compounds - semifluorinated incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

746 9
Oxanamide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Oxpheneridine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
p-Phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
p,p´-Bisphenols - Biomonitoring CA incomplete

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

fixed list 0 1
Palygorskite fibers (> 5µm in length) incomplete

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

other 2 2
Parabens incomplete This compound group has not yet been assigned a structural definition. other 11 2
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
Parethoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Particulate matter (≤10 microns) incomplete This compound group has not yet been assigned a structural definition. other 0 1
PBDEs in Commercial Octabromodiphenyl Ether incomplete This compound group is defined by a list in the Stockholm Convention, available at http://chm.pops.int/TheConvention/ThePOPs/TheNewPOPs/tabid/2511/Default.aspx fixed list 4 30
PBDEs In Commercial Pentabromodiphenyl Ether incomplete This compound group has not yet been assigned a structural definition. fixed list 13 30
Pemoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 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 109 7
Pentane isomers incomplete This compound group has not yet been assigned a structural definition. other 5 1
Pentanol isomers with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

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

0 3
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 10716 8
Per- and polyfluoroalkyl ether-based compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

365 9
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 32 0
PERFLUORINATED ALKYL SUBSTANCES (PFAS), LONG-CHAIN incomplete

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

other 145 14
PERFLUORINATED ALKYL SUBSTANCES (PFAS), SHORT-CHAIN incomplete

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

other 4 12