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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 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
Octodrine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Octamylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Octamoxin and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 2
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
Noscapine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Noradrenaline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Nonylphenols and Nonylphenol Ethoxylates (NPEs) incomplete

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

other 99 11
Nonylphenols incomplete This compound group has not yet been assigned a structural definition. other 58 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 40 23
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 6 22
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 13 24
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 hexavalent chromium compounds excluding Chromium III oxides 0 1
NON HALOGENATED FLAME RETARDANTS incomplete This compound group has not yet been assigned a structural definition. functional use 55 0
Nitroxoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
Nitrocresols and their alkali metal salts 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 1
Nitrites, inorganic, except sodium nitrite incomplete This compound group has not yet been assigned a structural definition. structure 1 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
Nitrate compounds (water dissociable) 0 1
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
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 1
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 1
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 1
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 1
Nickel compounds, sulfidic incomplete This compound group has not yet been assigned a structural definition. structure 6 25
Nickel Compounds, Soluble (MAK list) complete

This compound group has been populated using subgroups listed by MAK Commission of Germany.

fixed list 11 25
NICKEL COMPOUNDS, SOLUBLE incomplete This group was populated based on: http://www.osha.gov/SLTC/healthguidelines/nickelsolublecompounds/recognition.html other 5 24
Nickel compounds, oxidic in progress

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

"including nickel oxide, nickel-copper oxide, nickel silicate oxides, and complex oxides"

https://www.canada.ca/en/health-canada/services/environmental-workplace-health/reports-publications/environmental-contaminants/canadian-environmental-protection-act-priority-substances-list-assessment-report-nickel-compounds.html

structure 25 25
NICKEL COMPOUNDS, INSOLUBLE incomplete This compound group has not yet been assigned a structural definition. other 0 23
Nickel compounds, inorganic in progress

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

other 14 2
NICKEL COMPOUNDS in progress This compound group is defined by the SMILES string '[Ni]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 1119 23
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 1
Nickel borides incomplete This compound group has not yet been assigned a structural definition. other 5 1
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 1
Nickel acetate similar soluble salts incomplete This compound group has not yet been assigned a structural definition. other 1 24
Nickel (soluble compounds) incomplete other 0 1
Nerium oleander its extracts and its glycosides, Oleandrin 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
Neodymium and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Natural gas (petroleum), condensates - unspecified incomplete This compound group has not yet been assigned a structural definition. other 5 1
National Health and Nutrition Examination Survey (NHANES) Chemical List complete 07/27/20

This list was copied from https://comptox.epa.gov/dashboard/chemical_lists/NHANES2019

fixed list 440 0
Naphthenic oils (petroleum), dewaxed light and heavy, Baseoil - unspecified incomplete This compound group has not yet been assigned a structural definition. other 4 1
Naphtha (petroleum), treated fractions, - unspecified incomplete This compound group has not yet been assigned a structural definition. other 64 1
Naphazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Nalorphine, its salts and ethers 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 1
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-substituted derivatives of p-phenylenediamine and their salts 4 0
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-Alkyl toluidine incomplete

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

other 0 5
N-5-Chlorobenzoxazol-2-ylacetamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Morpholine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Monophenyltin derivatives complete 07/26/18

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

structure 70 11
Monooctyltin compounds in progress

This compound group is defined by the SMILES string '[Sn][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]', then subtracting compounds with 2+ octyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 11
Monomethyltin derivatives complete 07/26/18

This compound group is defined by the SMILES string '[Sn][CH3]' subtracting compounds with 2+ methyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 95 9
Monometharsonic acids in progress

This compound group is defined by the SMILES string '[CH3][As](=O)(O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

0 36
Monohalomethanes complete

This compound group is composed of four chemicals so no substructure search is needed to populate it

other 4 2
Monobutyltin compounds in progress

This compound group is defined by the SMILES string '[Sn][CH2][CH2][CH2][CH3]' subtracting compounds with 2+ butyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 11
Monoalkylamines, monoalkanolamines and their salts 18 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
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 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 monoalkyaryl esters of methacrylic acid incomplete

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

other 1 0
Monensin, salts incomplete

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

other 0 1
Molybdenum Compounds complete 08/09/18

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

element 369 4
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
Methyprylon and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
methylphenylenediamines, their n- substituted derivatives and their salts 6 0
Methylphenidate and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
METHYLHYDRAZINE SALTS in progress

This compound group is defined by the SMILES string '[CH3][NH][NH2]' or the SMARTS string '[CD1][ND2][ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 6
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 15 4
Methylarsenic compounds in progress

This compound group is defined by the SMILES string '[As][CH3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This group will contain

Monomethylarsonic acid (MMA) C[As](=O)(O)O

Dimethylarsinic acid (DMA) C[As](=O)(C)O

structure 11 36
Metheptazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Methapyrilene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Methacrylates incomplete

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

other 35 2
Metformin and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Metethoheptazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
metal salts of thiocyanic 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 5