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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
Lubricating oils (petroleum), various treated, extracted fracions, Baseoil - unspecified incomplete This compound group has not yet been assigned a structural definition. other 14 1
Lubricating oils, - used, distilled, refined used, and treated fractions incomplete This compound group has not yet been assigned a structural definition. other 7 1
Lysergide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
magnesium alkyls incomplete

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

other 0 3
magnesium salts, fatty acids, C16-18 and C18 unsaturated, branched and linear incomplete

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

other 0 1
Malachite green salts incomplete

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

other 0 5
Manganese Compounds, soluble incomplete This compound group has not yet been assigned a structural definition. other 0 5
Mannomustine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Mefeclorazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Mephenesin and its esters incomplete This compound group has not yet been assigned a structural definition. structure 1 1
MERCURY COMPOUNDS in progress This compound group is defined by the SMILES string '[Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 1329 32
MERCURY COMPOUNDS, ALKYL incomplete

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

Substructure searches in PubChem cannot easily distinguish between aliphatic and aromatic carbons. If it could, the compound group would be defined by the SMILES string 'C[Hg]' and subsequently filtered to remove substances containing 'c[Hg]' (lowercase specifies aromatic). For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 474 34
Mercury Compounds, Alkyloxyalkyl and aryl mercury compounds incomplete

The list can be derived from the PIC Rotterdam Convention Annex III tables http://www.pic.int/Default.aspx?tabid=1132.

structure 28 34
MERCURY COMPOUNDS, INORGANIC in progress This compound group is defined by the SMILES string '[Hg]' 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 121 36
Mercury Compounds, Methylmercury incomplete This compound group is defined by the SMILES string '[CH3][Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 7 36
MERCURY COMPOUNDS, ORGANIC in progress This compound group is defined by the SMILES string 'C[Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 770 33
Mercury, organic compounds (MAK) incomplete

MAK provides the following criteria for the organic mercury compounds it flags as hazardous. The complexity of the criteria make it impractical to conduct a structural search for members. The group may be populated using another approach in the future.

"Organomercury compounds are characterized chemically by the covalent binding of one or two alkyl or aryl groups and covalent or ionic binding of a group such as halide,hydroxide, acetate, nitrate or phosphate to the mercury atom."

https://onlinelibrary.wiley.com/doi/10.1002/3527600418.mb743997orge0015

0 35
Mescaline and its salts, 3,4,5-Trimethoxyphenethylamine incomplete This compound group has not yet been assigned a structural definition. structure 1 1
metal salts of thiocyanic acid incomplete

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

structure 1 0
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
Metethoheptazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Metformin 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
Methapyrilene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Metheptazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 15 4
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
Methylphenidate 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
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
Monoalkylamines, monoalkanolamines and their salts 18 0
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
Monohalomethanes complete

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

other 4 2
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
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
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-substituted derivatives of p-phenylenediamine and their salts 4 0
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 1
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 1
Naphthenic oils (petroleum), dewaxed light and heavy, Baseoil - unspecified incomplete This compound group has not yet been assigned a structural definition. other 4 1
Natural gas (petroleum), condensates - unspecified incomplete This compound group has not yet been assigned a structural definition. other 5 1
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 1
Nickel borides incomplete This compound group has not yet been assigned a structural definition. other 5 1
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 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 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, INSOLUBLE incomplete This compound group has not yet been assigned a structural definition. other 0 23
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, SOLUBLE incomplete This group was populated based on: http://www.osha.gov/SLTC/healthguidelines/nickelsolublecompounds/recognition.html other 5 24
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, 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 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 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 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 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 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 phosphides incomplete This compound group has not yet been assigned a structural definition. other 1 1
Nickel silicates incomplete This compound group has not yet been assigned a structural definition. other 7 1
Nickel silicides incomplete This compound group has not yet been assigned a structural definition. other 4 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
Nitrate compounds (water dissociable) 0 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
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 1
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 1
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 1
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 55 0
Non hexavalent chromium compounds excluding Chromium III oxides 0 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-chlorinated Phenols incomplete This compound group has not yet been assigned a structural definition. other 2 1
Non-halogenated aromatic phosphates - Biomonitoring CA incomplete

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

fixed list 0 0
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
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
Nonylphenols incomplete This compound group has not yet been assigned a structural definition. other 58 21