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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
Hydrazides and their salts, Isoniazid incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Hydrazine salts incomplete

This compound group is defined by the SMILES string '[NH2D3][NH2D3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 86 18
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 97 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 0
HYDROCHLOROFLUOROCARBONS (HCFC) incomplete

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

other 128 3
Hydrofluoric acid, its normal salts, its complexes and hydrofluorides incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
Hydrofluoroolefins (HFOs) incomplete

This compound group does not have a definition yet.

structure 3 0
Hydrogen cyanide (HCN) and cyanide salts (CN salts) incomplete

This compound group is populated by the 5 CASRN listed in the US EPA IRIS review Hydrogen Cyanide and Cyanide Salts (CASRN Various) at https://cfpub.epa.gov/ncea/iris/iris_documents/documents/subst/0060.htm. This IRIS document is reference 5 in the Prop 65 listing at https://oehha.ca.gov/media/downloads/proposition-65/chemicals/032213cnisormadl.pdf

fixed list 5 15
Hydroxy-Chlorobiphenyls incomplete This compound group has not yet been assigned a structural definition. other 0 0
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 compounds of mercury with the exception of mercuric sulphide and 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.

120 53
Inorganic silver, salts incomplete

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

other 0 3
inorganic sulfites and bisulfites incomplete 09/01/20 structure 7 0
Iodinated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[I]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 298 3
Iron salts (soluble) incomplete This compound group has not yet been assigned a structural definition. other 0 1
Iron-Zinc compounds incomplete

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

structure 3 9
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 0
Lasalocid, salts incomplete

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

other 0 1
Lead carbonates incomplete This compound group has not yet been assigned a structural definition. structure 0 56
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 960 57
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 960 51
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 65
Lead Compounds, Soluble incomplete

This Compound Group is populated from a list provided in the National Toxicology Program's 14th Report on Carcinogens at https://ntp.niehs.nih.gov/ntp/roc/content/profiles/lead.pdf.

"Lead compounds may be divided between those compounds that are relatively soluble in water and those that are relatively insoluble in water. Compounds are considered soluble or insoluble based on the following criteria: (1)  If a solubility constant (Ksp) is available, a compound with a value greater than or equal to the Ksp for lead chloride (1 × 10–4) is considered soluble. (2) If a Ksp is not available, a compound is considered soluble if more than 2 g of the compound dissolves in 100 mL of water. (3) If no numeric solubility data are available, the compounds are considered soluble or insoluble according to the general rules of solubility. The major soluble lead compounds are lead acetate, lead acetate trihydrate, lead chloride, lead nitrate, and lead subacetate"

6 50
Lead sulphates incomplete This compound group has not yet been assigned a structural definition. structure 0 56
Lobeline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
long-chain perfluoroalkyl sulfonate (C6 and higher) incomplete

This compound group was populated by a substructure search in PubChem using the SMILES string for PFHS (perfluorohexanesulfonate), replacing terminal CF3 with CF2 to allow for longer chain lengths:

C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(C(C(F)F)(F)F)(F)F

structure 96 17
long-chain perfluorocarboxylic acids (C8 and higher) incomplete

This compound group was populated by a substructure search in PubChem using the SMILES string for PFOA, but replacing the terminal CF3 with CF2 to allow for longer chains:

C(=O)(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

Esters and ethers were manually removed.

structure 77 23
Lubricating oils (petroleum), various treated, extracted fracions, Baseoil - unspecified incomplete This compound group has not yet been assigned a structural definition. other 14 0
Lubricating oils, - used, distilled, refined used, and treated fractions incomplete This compound group has not yet been assigned a structural definition. other 7 0
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 6
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, 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 486 45
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 30 45
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 47
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 36 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
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 15 3
Methylphenidate and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 3
Monensin, salts incomplete

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

other 0 1
Mono- and di-phthalate esters with linear and/or branched alkyl moieties with at least one longest continuous carbon chain counted from the ester function corresponding to C4-C6 and/or with C6 cyclic saturated carbon chains and/or with unsaturated hydrocarbyl moieties incomplete structure 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
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,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 0
Naphthenic oils (petroleum), dewaxed light and heavy, Baseoil - unspecified incomplete This compound group has not yet been assigned a structural definition. other 4 0
Natural gas (petroleum), condensates - unspecified incomplete This compound group has not yet been assigned a structural definition. other 5 0
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 2
Nickel acetate similar soluble salts incomplete This compound group has not yet been assigned a structural definition. other 1 27
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 0
Nickel borides incomplete This compound group has not yet been assigned a structural definition. other 5 0
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 0
NICKEL COMPOUNDS, INSOLUBLE incomplete This compound group has not yet been assigned a structural definition. other 0 27
NICKEL COMPOUNDS, SOLUBLE incomplete This group was populated based on: http://www.osha.gov/SLTC/healthguidelines/nickelsolublecompounds/recognition.html other 5 28
Nickel compounds, sulfidic incomplete This compound group has not yet been assigned a structural definition. structure 6 28
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 0
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 0
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 0
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 0
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 0
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 0
Nickel phosphides incomplete This compound group has not yet been assigned a structural definition. other 1 0
Nickel silicates incomplete This compound group has not yet been assigned a structural definition. other 7 0
Nickel silicides incomplete This compound group has not yet been assigned a structural definition. other 4 0
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 0
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 0
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 0
Nitropyrene compounds incomplete This compound group has not yet been assigned a structural definition. other 4 1