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
POLYCHLORINATED BIPHENYLS (PCBs) incomplete

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

other 234 29
POLYCHLORINATED ALKANES incomplete This compound group has not yet been assigned a structural definition. other 0 4
Polybrominated terphenyls (PBT) incomplete

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

other 7 0
POLYBROMINATED DIPHENYL ETHERS (PBDE) incomplete This compound group has not yet been assigned a structural definition. other 23 21
Polybrominated dibenzofurans incomplete This compound group has not yet been assigned a structural definition. other 0 3
Polybrominated dibenzodioxins incomplete

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

other 0 2
POLYBROMINATED BIPHENYLS (PBBs) complete

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

other 54 28
polyacrylamides incomplete 4 0
Piproctanyl salts incomplete

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

other 0 3
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
PHTHALATES (orthophthalates) complete

This compound group is defined by a substructure search of PubChem using the SMILES string 'COC(=O)c1[cH][cH][cH][cH]c1C(=O)OC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 628 10
Phenyltin compounds in progress This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 234 9
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
Phenylenediamine compounds incomplete

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

other 16 0
Phenyl arsenic compounds in progress

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

structure 0 30
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
PFNA, Perfluorononan-1-oic-acid and its salts incomplete

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

other 3 0
Petroleum, Crude oil incomplete This compound group has not yet been assigned a structural definition. other 2 2
Petroleum products incomplete This compound group has not yet been assigned a structural definition. other 7 1
Petroleum distillates incomplete This compound group has not yet been assigned a structural definition. other 118 1
Petrolatum (petroleum), treated and untreated incomplete This compound group has not yet been assigned a structural definition. other 34 1
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
Perfluorooctyl silanes incomplete

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

other 0 0
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
perfluorooctanoic acid (PFOA), its salts and PFOA-related substances incomplete other 80 1
Perfluorooctanoic Acid (PFOA) Salts, and Its Precursors incomplete This compound group has not yet been assigned a structural definition. other 3 2
PERFLUOROOCTANOATE (PFOA, C-8) SALTS incomplete

Salts of perfluorooctanoic acid (PFOA).

structure 2 12
Perfluorooctane sulfonyls incomplete

Compounds that contain one of the following groups: C8F17SO2-, C8F17SO3- or C8F17SO2N-.

structure 1 11
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
Perfluorooctane sulfonates (PFOS) incomplete

This compound group is defined by the SMILES string 'C(C(C(C(C(F)(F)S(=O)(=O)O)(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 6 19
Perfluorooctane sulfonamides incomplete

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

other 5 1
Perfluorohexanesulfonic acid and its salts (PFHxS) incomplete

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

structure 1 12
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
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
PERFLUOROCARBONS, SHORT-CHAIN incomplete This compound group has not yet been assigned a structural definition. other 6 5
Perfluorobutanoic acid and its salts and precursors incomplete

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

other 0 0
Perfluorobutane sulfonic acid (PFBS) and its salts incomplete

This compound group has not yet been formally defined.

structure 3 1
Perfluoroalkyl phosphate compounds incomplete

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

23 5
Perfluoroalkyl carbonyl 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/.

514 5
Perfluoroalkyl and polyfluoroalkyl substances (PFASs) - Biomonitoring CA incomplete

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

fixed list 14 5
Perfluoroalkane sulfonyl 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/.

629 5
PERFLUORINATED ALKYL SUBSTANCES (PFAS), SHORT-CHAIN incomplete

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

other 4 8
PERFLUORINATED ALKYL SUBSTANCES (PFAS), LONG-CHAIN incomplete

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

other 134 10
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
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 5
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
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
Pentanol isomers (MAK list) complete

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

fixed list 9 4
Pentane isomers incomplete This compound group has not yet been assigned a structural definition. other 5 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
PBDEs In Commercial Pentabromodiphenyl Ether incomplete This compound group has not yet been assigned a structural definition. fixed list 7 22
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 22
Particulate matter (≤10 microns) incomplete This compound group has not yet been assigned a structural definition. other 0 1
Paraquat, salts incomplete

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

other 0 9
Paraffin waxes (coal) incomplete This compound group has not yet been assigned a structural definition. other 5 1
Paraffin oils (petroleum) incomplete This compound group has not yet been assigned a structural definition. other 16 1
Parabens incomplete This compound group has not yet been assigned a structural definition. other 4 1
Palygorskite fibers (> 5µm in length) incomplete

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

other 1 2
p,p´-Bisphenols - Biomonitoring CA incomplete

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

fixed list 0 0
Oxazolidine formaldehyde releasers in progress 06/03/20

This compound group was populated by a manual search.

functional use 4 0
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 5
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 5
ortho-Phthalates - Biomonitoring CA incomplete

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

fixed list 32 0
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
ORGANOTIN COMPOUNDS in progress This compound group is defined by the SMILES string 'C[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 870 7
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 99 2
ORGANOPHOSPHOROUS COMPOUNDS complete 09/13/18

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

structure 3109 1
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
Octyltin compounds in progress

This compound group is populated by its subgroups.

other 19 8
Octylphenols incomplete This compound group has not yet been assigned a structural definition. other 22 2
Octylphenol ethoxylates and related compounds incomplete This compound group has not yet been assigned a structural definition. other 44 2
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
o-Tolidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 1 3
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-PHENYLENEDIAMINE SALTS in progress

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

structure 2 1
o-Dianisidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 1 4
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 8
Nonylphenols and Nonylphenol Ethoxylates (NPEs) incomplete

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

other 97 11
Nonylphenols incomplete This compound group has not yet been assigned a structural definition. other 57 21
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
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
Non-halogenated aromatic phosphates - Biomonitoring CA incomplete

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

fixed list 0 0
Non-chlorinated Phenols incomplete This compound group has not yet been assigned a structural definition. other 2 1
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 HALOGENATED FLAME RETARDANTS incomplete This compound group has not yet been assigned a structural definition. functional use 53 0
Nitrous acid, salts incomplete

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

other 0 3
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
nitrotoluidines incomplete

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

structure 1 0
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
Nitropyrene compounds incomplete This compound group has not yet been assigned a structural definition. other 4 1
Nitrophenols incomplete This compound group has not yet been assigned a structural definition. other 8 1
Nitro PAHS incomplete This compound group has not yet been assigned a structural definition. other 9 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
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 1
Nickel silicides incomplete This compound group has not yet been assigned a structural definition. other 4 1
Nickel silicates incomplete This compound group has not yet been assigned a structural definition. other 7 1
Nickel phosphides incomplete This compound group has not yet been assigned a structural definition. other 1 1
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 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 1