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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
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, inorganic complete

This compound group is defined by the SMILES/SMARTS string "[Ni] subtract [Ni].C" and populated from a substructure search of PubChem. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 507 1
Nickel compounds, oxidic complete

This compound group is defined by the SMILES/SMARTS string "O=[Ni]" and populated from a substructure search of PubChem. 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 29 28
Nickel compounds, sulfidic incomplete This compound group has not yet been assigned a structural definition. structure 6 28
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
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 3
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 3174 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
Pentachlorophenol salts and esters complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[OD1] plus C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O]C(C)=O". The setting "Remove any explicit hydrogens before searching" was deselected from each substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 118 12
Perchlorates incomplete

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

structure 25 1
Perfluorobutane sulfonic acid (PFBS) and its salts incomplete

This compound group has not yet been formally defined.

structure 12 10
Perfluorooctane sulfonates (PFOS) complete

This compound group is defined by the SMILES/SMARTS 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" and populated from a substructure search of PubChem. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 41 32
Perfluorooctane sulfonyls incomplete

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

structure 1 18
PERFLUOROOCTANOATE (PFOA, C-8) SALTS incomplete

Salts of perfluorooctanoic acid (PFOA).

structure 2 24
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 37
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 15
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 639 12
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 575 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 5
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 complete

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]'. The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 9 11
Salts of 3,3'-dimethoxybenzidine complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])O[CH3])O[CH3])[ND1]". The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 5 8
Salts of 4-aminobiphenyl complete

This compound group is defined by the SMILES string '[CH1]1=[CH1][CH1]=C([CH1]=[CH1]1)C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1]'. The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 6 11
salts of 4,4'-bi-o-toluidine, salts of 3,3'-dimethylbenzidine, salts of o-tolidine incomplete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH3]C1=C([CH1]=[CH1]C(=[CH1]1)C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[CH3])[ND1]". The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 9 5
Salts of 4,4'-methylenebis(2-chloroaniline) complete

This compound group is defined by the SMILES/SMARTS string "[C;D2]1=[C;D2]C(=C([C;D2]=C1[C;D2]C2=[C;D2]C(=C([C;D2]=[C;D2]2)[N;D1])[Cl;D1])[Cl;D1])[N;D1]" and populated from a substructure search of PubChem. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 4 12
salts of 4,4'-thiodianiline complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH1]1=[CH1]C(=[CH1][CH1]=C1[SD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]". The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 2 5
Salts of aniline in progress

This compound group is defined by the SMILES string '[CH]1=[CH][CH]=C([CH]=[CH]1)[NH2]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 5 14
salts of ephedrine incomplete

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

structure 1 2
salts of fenoprop, salts of 2-(2,4,5-trichlorophenoxy)propionic acid incomplete

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

structure 0 5
salts of mecoprop incomplete

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

structure 0 5
salts of nicotine incomplete

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

structure 1 6
salts of papaverine incomplete

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

structure 0 1
salts of strychnine incomplete

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

structure 1 10
salts of thiocyanic acid incomplete

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

structure 1 0
Sparteine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Strophantines, their aglucones and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tefazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Terephthalates incomplete

Terephthalates whose toxicology studies we have reviewed to date don't share the hazards that are common to studied orthophthalates. This is thought to be due to the fact that terephthalates are unlikely to break down to a toxic monoester. Orthophthalates are capable of breaking down to a toxic monoester. 

structure 16 0
Tetrabenazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tetracain and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
tetrachloroplatinates incomplete

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

structure 1 1
Tetrahydrozoline and its salts, Tetryzoline incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Thalidomide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Thiourea and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Thyropropic acid and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Toluene Diisocyanate (TDI) Compounds incomplete

This compound group is defined by the SMILES string 'CC1=C(C=C(C=C1))N=C=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

The MAK list populates this group with the following three compounds (none of the CASRN are valid)

Toluene‐2,4‐diisocyanate [584‐84‐9], Toluene‐2,6‐diisocyanate [91‐08‐7], mixture [26471‐62‐5]

structure 9 7
Toxic Metals structure 10566 0
trialkylboranes incomplete

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

structure 0 2
Triamterene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tributyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH3]' subtracting '[CH3][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH3])([CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 123 35
TRIBUTYLTIN ESTERS incomplete This compound group has not yet been assigned a structural definition. structure 0 35
TRIBUTYLTIN SALTS incomplete This compound group has not yet been assigned a structural definition. structure 0 35
triethyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][CH2][Sn]([CH2][CH3])([CH2][CH3])'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 13
trimethyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][Sn]([CH3])([CH3])'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 18
Trioctyltin compounds in progress

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

structure 121 20
Triorganotin compounds incomplete

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

structure 194 13
TRIPHENYLTIN COMPOUNDS in progress

This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 6 29
tripropyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][CH2][CH2][Sn]([CH2][CH2][CH3])([CH2][CH2][CH3])'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 15
Tuaminoheptane, its isomers and salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Xylometazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Yohimbine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Zinc chromates complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[O-][Cr](=O)(=O)[O-].[Zn+2]". For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 27 20
ALUMINUM COMPOUNDS in progress

This compound group is populated from some of the aluminum compounds in Pharos. The AOEC listing is applied to the specific chemicals listed in their database rather than the entire group.

element 104 5
Antimony Compounds complete 06/06/18

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

element 978 22
ARSENIC COMPOUNDS in progress This compound group is defined by the SMILES string '[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 2342 36
BARIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Ba]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 73 6
BERYLLIUM COMPOUNDS in progress

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

This definition is based on the scope of the IARC listing, most recently in monograph 100C: "Synonyms and molecular formulae for beryllium, beryllium–aluminium and beryllium– copper alloys, and certain beryllium compounds are presented in Table 1.1. The list is not exhaustive, nor does it comprise necessarily the most commercially important beryllium-containing substances; rather, it indicates the range of beryllium compounds available."

http://publications.iarc.fr/120

element 140 17
BORON COMPOUNDS incomplete This compound group is defined by the SMILES string '[B]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 247 4
CADMIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Cd]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 499 48
Cerium Compounds complete 07/31/18

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

element 349 1
CHROMIUM (III) COMPOUNDS complete 11/17/17 This compound group is defined by the SMILES string '[Cr+3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 383 8
Chromium Compounds incomplete

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

element 535 4
COBALT COMPOUNDS complete

This compound group is defined by the SMILES/SMARTS string "[Co]" and populated from a substructure search of PubChem.. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

element 1657 23
Copper compounds incomplete

This compound group is populated with copper metal, and a limited number of copper salts and alloys.

element 7 5
Germanium Compounds complete 08/09/18

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

element 1206 1
Gold salts complete 04/01/21

This compound group was populated using a substructure search of PubChem using the SMILES string [Au].

element 495 1
Hafnium compounds in progress This compound group is defined by the SMILES string '[Hf]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 1 0
LEAD COMPOUNDS in progress This compound group is defined by the SMILES string '[Pb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 1143 49