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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
Crimidine, salts incomplete

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

other 0 1
CRYSTALLINE SILICAS - RESPIRABLE incomplete

The various forms of crystalline silica are: α-quartz, β-quartz, α-tridymite, β-tridymite, α-cristobalite, β-cristobalite, keatite, coesite, stishovite, and moganite. NIOSH (2002)....Keatite, coesite, stishovite, and moganite are rarely found in nature. The most commonly occurring polymorphs are quartz, cristobalite and tridymite, which are found in rocks and soil. 

NIOSH Hazard Review: Health Effects of Occupational Exposure to Respirable Crystalline Silica (DHHS (NIOSH) Publication No. 2002–129). Cincinnati, OH, 145 pp.

From https://www.ncbi.nlm.nih.gov/books/NBK304370/#

other 8 7
Cyclohexane-1,2-dicarboxylic anhydrides 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.

other 3 1
Di-isodecyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 4 1
Di-n-Octyl Phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 1
Diazonium salts incomplete

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

other 602 1
DIBENZOFURAN COMPOUNDS in progress This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C3=CC=CC=C3O2'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 19 0
Dibutyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 1
Dichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 5 6
Dichloroethylenes complete This compound group has not yet been assigned a structural definition. other 6 1
dichloropropanes complete This compound group has not yet been assigned a structural definition. other 17 1
Dicyclohexyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 1 1
Diethyl hexyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 4 1
Diethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Diisobutyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Diisononyl phthalate (DINP) compounds incomplete

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

other 7 14
Dimethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 3 1
Dimethylphenols incomplete This compound group has not yet been assigned a structural definition. other 0 1
Dinitro-ortho-cresol (DNOC), salts in progress

This compound group is defined by the SMILES string '[CH3]C1=[CH]C(=[CH]C(=C1[OH])[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 10
Dinitrobenzene isomers incomplete This compound group has not yet been assigned a structural definition. other 8 1
Dinitronaphthalene isomers incomplete This compound group has not yet been assigned a structural definition. other 0 1
Dinitrophenols incomplete This compound group has not yet been assigned a structural definition. other 9 2
Dinitrotoluenes incomplete This compound group has not yet been assigned a structural definition. other 15 1
DIOXINS & DIOXIN-LIKE COMPOUNDS incomplete

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

other 22 13
Dithiocarbamates incomplete

This compound group is defined by the SMARTS string 'C(=[SD1])([ND1])[SD1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 1
Dodecyl phenols incomplete

Populated from Swedish EPA

http://webapps.kemi.se/flodesanalyser/

other 8 1
Erionite incomplete This compound group has not yet been assigned a structural definition. other 3 1
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 12 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 26 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 43 2
Fluorides incomplete This compound group has not yet been assigned a structural definition. other 2 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 775 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 7 5
Fuel gases incomplete This compound group has not yet been assigned a structural definition. other 15 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 6 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 88 1
Gasoline (automotive, refined, processed, recovered, and other unspecified fractions) incomplete This compound group has not yet been assigned a structural definition. other 8 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 2 2
GLYCOL ETHERS incomplete This compound group has not yet been assigned a structural definition. other 3479 4
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 6 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 6 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 5 2
Hexahydrophthalic anhydride and isomer group incomplete This compound group has not yet been assigned a structural definition. other 3 1
Hexane isomers incomplete This compound group has not yet been assigned a structural definition. other 5 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 4919 1
highly halogenated, carbon-based materials incomplete other 138 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 15 3
Hydrobromofluorocarbons incomplete

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

other 58 1
Hydrocarbons, treated and distilled, various fractions and residues incomplete This compound group has not yet been assigned a structural definition. other 58 1
HYDROCHLOROFLUOROCARBONS (HCFC) incomplete

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

other 120 3
Hydrofluorocarbons (HFC), short-chain incomplete This compound group has not yet been assigned a structural definition. other 21 1
Hydrofluorocarbons (HFCs) incomplete

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

other 30 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 238 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 3 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 20 13
Inorganic silver, salts incomplete

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

other 0 3
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 1 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 823 47
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 823 41
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 54
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 286 48
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 5
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, 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
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 35 2
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 15 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 4 2
N-Alkyl toluidine incomplete

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

other 0 5