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
Dinoterb salts and esters incomplete

This compound group is defined by the SMILES string 'CC(C)(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 6
Dioctyltin compounds in progress

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

structure 12 12
Dioxethedrin and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Diphenhydramine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Diphenylpyraline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Diphenyltin derivatives complete 07/26/18

This compound group is defined by the SMILES string '[CH]1=[CH][CH]=C([CH]=[CH]1)[Sn](C2=[CH][CH]=[CH][CH]=[CH]2)'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 153 11
Doxylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Emetine, its salts and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Eserine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Ethanol, 2,2'-iminobis-, reaction products with epichlorohydrin and 2-nitro-1,4-benzenediamine (HC Blue No. 5) and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Ethoheptazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Fluorinated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[F]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 5871 0
Glutethimide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Guanethidine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
HALOGENATED ORGANIC COMPOUNDS incomplete

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

structure 10362 0
HBCDD / HBCD isomers incomplete

This compound group is defined by the SMILES string 'C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 29 12
HEXACHLOROCYCLOHEXANE ISOMERS in progress

This compound group should include additional isomers. We're starting with 1,2,3,4,5,6 hexaclorocyclohexane isomers, which can be represented by the SMILES string C1(C(C(C(C(C1(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H]. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 6 5
hexachloroplatinates incomplete

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

structure 1 1
Hydrastinine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 4 16
Hydrofluoric acid, its normal salts, its complexes and hydrofluorides incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Hydrofluoroolefins (HFOs) incomplete

This compound group does not have a definition yet.

structure 3 0
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 0
Iron-Zinc compounds incomplete

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

structure 3 8
ISOCYANATES complete 07/19/17

This compound group is defined by the SMARTS string "[NX2:2]=[C:1]=[OX1:3]". For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification.

structure 2935 2
Lead carbonates incomplete This compound group has not yet been assigned a structural definition. structure 0 48
LEAD COMPOUNDS, ORGANIC in progress This compound group is defined by the SMILES string 'C[Pb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 235 42
Lead sulphates incomplete This compound group has not yet been assigned a structural definition. structure 0 48
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 37 11
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 78 11
Lysergide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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, 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, 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
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
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
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
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
Methyprylon and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
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
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
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
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,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
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 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, sulfidic incomplete This compound group has not yet been assigned a structural definition. structure 6 25
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
Nitrites, inorganic, except sodium nitrite incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Nitrocresols and their alkali metal salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
nitrotoluidines incomplete

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

structure 1 0
Nitroxoline 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
Noscapine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
Octamoxin and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Octamylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Octodrine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
ORGANOPHOSPHOROUS COMPOUNDS complete 09/13/18

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

structure 3109 1
Oxanamide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Oxpheneridine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
p-Phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Parethoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Pemoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Perfluorobutane sulfonic acid (PFBS) and its salts incomplete

This compound group has not yet been formally defined.

structure 3 1
Perfluorohexanesulfonic acid and its salts (PFHxS) incomplete

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

structure 1 13
Perfluorooctane sulfonates (PFOS) incomplete

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

structure 7 19
Perfluorooctane sulfonyls incomplete

Compounds that contain one of the following groups: C8F17SO2-, C8F17SO3- or C8F17SO2N-.

structure 1 12
PERFLUOROOCTANOATE (PFOA, C-8) SALTS incomplete

Salts of perfluorooctanoic acid (PFOA).

structure 2 12
Phenmetrazine, its derivatives and salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Phenothiazine and its compounds incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Phenyl arsenic compounds in progress

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

structure 0 34
Phenyltin compounds in progress This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 234 9
PHTHALATES (orthophthalates) complete

This compound group is defined by a substructure search of PubChem using the SMILES string 'COC(=O)c1[cH][cH][cH][cH]c1C(=O)OC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 627 11
Pipazetate and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Pipradrol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
polyethlyenepolyamines incomplete

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

structure 1 0
POLYISOCYANATE COMPOUNDS complete 07/24/17

This compound group is defined by the SMARTS string ([NX2:2]=[C:1]=[OX1:3].[NX2:2]=[C:1]=[OX1:3]), subtracting any compounds whose name contains "polymer". This SMARTS search unfortunately captures polymers made from isocyanates, because their structures are often represented by individual monomers. For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification.

structure 574 3
Procainamide, its salts and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
salts of 2,4-D incomplete

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

structure 3 4
salts of 2,4-DB incomplete

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

structure 1 3
Salts of 3,3'-dichlorobenzidine incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[ClD1])[ClD1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 10