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
esters of 2,4-D incomplete

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

other 0 4
esters of mecoprop and of mecoprop-P incomplete

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

other 0 4
Ethylene amines incomplete

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

other 42 1
ethylenediammonium O,O-bis(octyl) phosphorodithioate, mixed isomers incomplete

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

other 0 4
Extract oils (coal), coal-tar residual pyrolysis oils, and other distillate fractions, residues incomplete This compound group has not yet been assigned a structural definition. other 10 1
Extract residues (coal), and other fractions and distillation residues incomplete This compound group has not yet been assigned a structural definition. other 15 1
Extracts (petroleum) and realted distillates and unspecified fractions incomplete This compound group has not yet been assigned a structural definition. other 27 1
Fluoride compounds, Inorganic in progress This compound group is defined by the SMILES string '[F]' 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 118 2
Fluorides incomplete This compound group has not yet been assigned a structural definition. other 4 1
fluoroacetates, soluble incomplete

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

other 0 2
Fluoroaceticacid, salts incomplete

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

other 0 2
fluorosilicates incomplete

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

other 2 0
Foots oil (petroleum) and other treated and untreated Foots oil incomplete This compound group has not yet been assigned a structural definition. other 6 1
Formaldehyde compounds and polymers complete 09/11/18

This compound group was populated by searching ChemIDplus for all compounds whose name contained "formaldehyde". Additionally, it contains the compounds in its subgroups. 

other 1628 2
Formaldehyde compounds, Urea formaldehyde based incomplete

This compound group was populated with chemicals in Pharos with both "urea" and "formaldehyde" in the name.

other 164 5
Fuel gases incomplete This compound group has not yet been assigned a structural definition. other 16 1
Fuel oils, high-sulfur, Heavy Fuel oil, (and other residual oils) incomplete This compound group has not yet been assigned a structural definition. other 9 1
FURANS incomplete

This compound group is defined by the SMILES string 'C1=COC=C1'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 1
Gas oils (oil sand) (and hydrotreated) incomplete This compound group has not yet been assigned a structural definition. other 2 1
Gas oils (petroleum), treated fractions incomplete This compound group has not yet been assigned a structural definition. other 15 1
Gases (petroleum), refined, and recovered Refinery gasses incomplete This compound group has not yet been assigned a structural definition. other 90 1
Gasoline (automotive, refined, processed, recovered, and other unspecified fractions) incomplete This compound group has not yet been assigned a structural definition. other 9 1
Glycidyl ethers incomplete

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

The SMILES string "COCC1CO1" captures all glycidyl ethers but is not specific enough as the only filter. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 4 2
GLYCOL ETHERS incomplete This compound group has not yet been assigned a structural definition. other 14 3
Glycol ethers acetate incomplete This compound group has not yet been assigned a structural definition. other 2 1
Glymes incomplete

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

other 11 0
Gold compounds, inorganic in progress This compound group is defined by the SMILES string '[Au]' 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 0 1
HALONS GROUP incomplete This compound group has not yet been assigned a structural definition. other 14 0
Hexahydromethylphthalic anhydride and its isomers incomplete This compound group is defined by the SMILES string 'C1CCC2C(C1)C(=O)OC2=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. This isomer group populated from SIN List 2.1 other 16 2
Hexahydrophthalic anhydride and isomer group incomplete This compound group has not yet been assigned a structural definition. other 7 1
Hexane isomers incomplete This compound group has not yet been assigned a structural definition. other 6 2
Hexane, 1,6-diisocyanato-, homopolymer, reaction products with alpha-fluoro-omega-2-hydroxyethyl-poly(difluoromethylene), C16-20-branched alcohols and 1-octadecanol incomplete This compound group has not yet been assigned a structural definition. other 0 1
Highly Fluorinated Substances incomplete

The chemicals in this list are taken from many sources, including:

  • The Swedish Chemicals Agency (KEMI) Report 7-15 Occurrence and use of highly fluorinated substances and alternatives. https://www.kemi.se/en/global/rapporter/2015/report-7-15-occurrence-and-use-of-highly-fluorinated-substances-and-alternatives.pdf
  • Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/
other 5478 1
Hydrazines incomplete

This compound group is populated from its subgroups, which include methylhydrazines, dimethyl hydrazines, and phenylhydrazines https://www.cdc.gov/niosh/topics/cancer/npotocca.html

other 23 2
Hydrobromofluorocarbons incomplete

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

other 60 1
Hydrocarbons, treated and distilled, various fractions and residues incomplete This compound group has not yet been assigned a structural definition. other 61 1
HYDROCHLOROFLUOROCARBONS (HCFC) incomplete

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

other 128 3
Hydrofluorocarbons (HFC), short-chain incomplete This compound group has not yet been assigned a structural definition. other 28 1
Hydrofluorocarbons (HFCs) incomplete

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

other 39 0
Hydroxy-Chlorobiphenyls incomplete This compound group has not yet been assigned a structural definition. other 0 1
Hydroxylamine salts in progress This compound group is defined by the SMILES string '[NH3+]O.[*-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 0 1
Inorganic Ammonium Salts complete 08/01/18

This compound group is defined by the SMILES string '[NH4] subtracting [NH4].C'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 451 2
Inorganic chloramines incomplete

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

The following three SMARTS strings would be expected to capture all chloramines but there are unknown errors when searching PubChem

[ND1][ClD1] plus

[ClD1][ND2][ClD1] plus

[ClD1][ND3]([ClD1])[ClD1]

For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 4 1
Inorganic cyanide compounds complete 03/12/20

This compound group was manually populated with inorganic cyanide compounds. It is based on an entry in Korea's GHS.

other 41 12
Inorganic silver, salts incomplete

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

other 0 2
Inorganic zinc, salts in progress

This compound group is defined by the SMILES string '[ZnD0]' subtracting '[ZnD0].C' . For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 2
Ioxynil salts complete 07/30/18

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

other 11 2
Iron salts (soluble) incomplete This compound group has not yet been assigned a structural definition. other 0 1
Isoeugenol Isomers incomplete This compound group has not yet been assigned a structural definition. other 3 1
Jet Fuels, JP-4, JP-5, JP-7 and JP-8 incomplete This compound group has not yet been assigned a structural definition. other 4 1
Lasalocid, salts incomplete

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

other 0 1
lead compounds 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 959 43
Lead compounds with the exception of those specified elsewhere in Annex XVII of Regulation (EC) No 1907/2006 incomplete

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

other 959 37
LEAD COMPOUNDS, ALKYL incomplete

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

One approach would be to use the SMILES string 'C[Pb]' and remove substances containing 'c[Pb]' (lowercase specifies aromatic). There are technical challenges since PubChem doesn't seem to provide an option to distinguish between aromatic and aliphatic carbons. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 110 50
LEAD COMPOUNDS, INORGANIC in progress This compound group is defined by the SMILES string '[Pb]' 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 407 44
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
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 4
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 502 29
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 143 31
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
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 201 2
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 120 4
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 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
Monohalomethanes complete

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

other 15 2
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
Naphtha (petroleum), treated fractions, - unspecified incomplete This compound group has not yet been assigned a structural definition. other 76 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
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 23
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 6 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 22 1
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 24 2
NICKEL COMPOUNDS, INSOLUBLE incomplete This compound group has not yet been assigned a structural definition. other 0 22
NICKEL COMPOUNDS, SOLUBLE incomplete This group was populated based on: http://www.osha.gov/SLTC/healthguidelines/nickelsolublecompounds/recognition.html other 8 23
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 6 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 7 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 4 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 3 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 13 1
Nickel silicides incomplete This compound group has not yet been assigned a structural definition. other 11 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 10 2
Nitro PAHS incomplete This compound group has not yet been assigned a structural definition. other 9 1
Nitrophenols incomplete This compound group has not yet been assigned a structural definition. other 12 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 42 1
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