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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
Nonadecafluorodecanoic acid (PFDA) and its sodium and ammonium salts complete 02/27/23

ECHA chemical group parent

3 4
Nonphenol Ethoxylates (TRI Category) 03/09/21

This compound group was populated using a list of chemicals that are reportable under the MA Toxics Use Reduction Act (TURA). See https://www.mass.gov/guides/massdep-toxics-use-reduction-program#-listed-chemicals- for more information.

fixed list 205 34
Nonphenols (TRI Category) 03/09/21

This compound group was populated using a list of chemicals that are reportable under the MA Toxics Use Reduction Act (TURA). See https://www.mass.gov/guides/massdep-toxics-use-reduction-program#-listed-chemicals- for more information.

fixed list 9 29
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 324 33
Nonylphenol, branched and linear, ethoxylated, EO =< 11 mol incomplete

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

other 0 33
Nonylphenol, branched and linear, ethoxylated, EO > 11 mol incomplete

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

other 0 33
Nonylphenols incomplete This compound group has not yet been assigned a structural definition. other 82 28
Nonylphenols and Nonylphenol Ethoxylates (NPEs) incomplete

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

other 392 15
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 this Annex incomplete

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

37 12
o-Dianisidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 38 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 3
o-Tolidine-based dyes incomplete This compound group has not yet been assigned a structural definition. other 1 4
Octamethylcyclotetrasiloxane (D4); Decamethylcyclopentasiloxane (D5); dodecamethylcyclohexasiloxane (D6) incomplete

ECHA chemical group parent

4 1
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 10
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 6
Octyltin compounds in progress

This compound group is populated by its subgroups.

other 138 14
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 50
Organohalogen Flame Retardants - NAS OFR expanded set complete 02/12/24

This compound group is populated from "A Class Approach to Hazard Assessment of Organohalogen Flame Retardants" by National Academies of Sciences, Engineering, and Medicine. The committee identified a set of 1073 analogue compounds as "expanded set" based on combined functional, structural, and predicted bioactivity information.

The subclasses from the seed list used to expand this list are also in Pharos:

fixed list 1084 1
Organophosphate Ester Flame Retardants (OPE FR)

This compound group is populated from combined lists of organophosphorous flame retardants and only includes those that are organophosphate esters. This list is affiliated with Cradle to Cradle Certified® and Green Science Policy Institute.

132 5
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 3174 1
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 189 4
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 918 13
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 14
ortho-Phthalates - Biomonitoring CA incomplete

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

fixed list 54 1
Orthoboric acid, sodium salt (group) complete 02/27/23

ECHA chemical group parent

6 4
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 12
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/.

747 12
Oxanamide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Oxazolidine formaldehyde releasers in progress 06/03/20

This compound group was populated by a manual search.

functional use 4 0
Oxpheneridine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Ozone Depleting Chemicals - Apple RSS complete

This compound group is populated from Apple's Regulated Substances Specification

fixed list 84 0
Ozone Depleting Chemicals (ODCs) in Google's MRSL complete 02/12/21

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

fixed list 209 3
Ozone Depleting Chemicals, Hydrochlorofluorocarbons - Apple RSL complete

This compound group is populated from Apple's Regulated Substances Specification

fixed list 115 0
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 2
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
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 37
PBDEs In Commercial Pentabromodiphenyl Ether incomplete This compound group has not yet been assigned a structural definition. fixed list 13 37
Pemoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Pentachlorophenol salts and esters complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[OD1] plus C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O]C(C)=O". The setting "Remove any explicit hydrogens before searching" was deselected from each substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 118 12
Pentane isomers incomplete This compound group has not yet been assigned a structural definition. other 5 1
Pentanol isomers (MAK list) complete

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

fixed list 11 4
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 10774 12
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 12
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
Perchlorates incomplete

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

structure 25 1
PERFLUORINATED ALKYL SUBSTANCES (PFAS), LONG-CHAIN incomplete

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

other 192 17
PERFLUORINATED ALKYL SUBSTANCES (PFAS), SHORT-CHAIN incomplete

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

other 4 15
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/.

641 12
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 12 16
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/.

515 12
Perfluoroalkyl phosphate compounds incomplete

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

23 12
Perfluorobutane sulfonic acid (PFBS) and its salts incomplete

This compound group has not yet been formally defined.

structure 12 10
Perfluorobutanoic acid and its salts and precursors incomplete

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

other 0 0
Perfluorocarbons (PFCs) in Google's MRSL complete 02/12/21

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

fixed list 9 1
PERFLUOROCARBONS, SHORT-CHAIN incomplete This compound group has not yet been assigned a structural definition. other 6 13
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
Perfluoroheptanoic acid and its salts 04/24/23

ECHA defined chemical group

4 10
Perfluorohexane sulfonic acid (PFHxS), its salts and PFHxS-related compounds incomplete

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

other 38 15
Perfluorohexanesulfonic acid and its salts (PFHxS) complete 02/27/23

ECHA chemical group parent

37 22
Perfluorooctane sulfonamides incomplete

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

other 5 1
Perfluorooctane sulfonates (PFOS) complete

This compound group is defined by the SMILES/SMARTS 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" and populated from a substructure search of PubChem. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 41 32
Perfluorooctane Sulfonates (PFOS) and PFOS salts in Google's MRSL complete 02/12/21

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

fixed list 28 2
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 12
Perfluorooctane sulfonyls incomplete

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

structure 1 18
PERFLUOROOCTANOATE (PFOA, C-8) SALTS incomplete

Salts of perfluorooctanoic acid (PFOA).

structure 2 24
Perfluorooctanoic Acid (PFOA) Salts, and Its Precursors incomplete This compound group has not yet been assigned a structural definition. other 3 10
perfluorooctanoic acid (PFOA), its salts and PFOA-related substances incomplete other 79 9
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 Process Streams complete 03/10/23

EPA's Partially Exempt Petroleum Process Streams list

from EPA's Chemical Data Reporting: https://www.epa.gov/chemical-data-reporting/partially-exempt-petroleum-process-streams

fixed list 635 0
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
PFAS - OECD Comprehensive Global Database of PFASs (2018) complete

OECD's Comprehensive Global Database of PFASs

4747 13
PFAS soluable in DMSO - EPAPFASIV complete 08/14/23

This compound group is populated from EPAPFASIV's list. EPA filtered several publicly available PFAS lists to exclude most high (>500) and low (<50) molecular weight compounds, aromatic compounds, metal-containing compounds, and chemicals with a low ratio of fluorine to carbon. The PFAS chemicals in this list are in the current inventory found to be soluble in DMSO.

fixed list 437 14
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 5
Phenmetrazine, its derivatives and salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Phenol, alkylation products (mainly in para position) with C12-rich branched alkyl chains from oligomerisation, covering any individual isomers and/ or combinations thereof (PDDP) complete 02/27/23

full name: Phenol, alkylation products (mainly in para position) with C12-rich branched alkyl chains from oligomerisation, covering any individual isomers and/ or combinations thereof (PDDP)

ECHA chemical group parent

3 8
Phenol, isopropylated, phosphate (3:1) - EPA PBT complete 07/12/23

EPA's background information about PBT define this compound group as a family of structures in which each of the three aryl groups have at least one isopropyl group: Tris(3-isopropylphenyl) phosphate, Tri(isopropylphenyl) phosphate, Tri(4-isopropylphenyl) phosphate

fixed list 3 1
Phenothiazine and its compounds incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 37
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