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
Zirconium Compounds in progress

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

10 0
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 84 2
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 900 16
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 1936 28
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 52 4
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 139 11
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 235 3
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 357 33
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 367 3
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 458 0
COBALT COMPOUNDS in progress This compound group is defined by the SMILES string '[Co]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 486 19
Copper compounds incomplete

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

element 7 3
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
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 1
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 846 36
Manganese Compounds complete 08/09/18

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

element 613 3
MERCURY COMPOUNDS in progress This compound group is defined by the SMILES string '[Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 980 27
Molybdenum Compounds complete 08/09/18

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

element 369 3
NICKEL COMPOUNDS in progress This compound group is defined by the SMILES string '[Ni]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 361 22
ORGANOTIN COMPOUNDS in progress This compound group is defined by the SMILES string 'C[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 870 7
SELENIUM COMPOUNDS complete 08/15/16 This compound group is defined by the SMILES string '[Se]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 3188 5
Strontium compounds incomplete

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

element 0 2
Thallium Compounds complete 07/30/18

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

element 218 0
Tin Compounds incomplete

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

element 874 3
Uranium compounds in progress This compound group is defined by the SMILES string '[U]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 6 2
ZINC COMPOUNDS in progress

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

element 80 7
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanetriol and any of its mono-, di- or tri-O-(alkyl) derivatives incomplete

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

structure 0 1
1-Octanesulfonamide, heptadecafluorinated compounds and salts incomplete

This compound group is defined by the SMILES string 'C(C(C(C(C(F)(F)S(=O)(=O)N)(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 6 1
2,4,5-T salts and esters incomplete

This compound group is defined by the SMILES string 'C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 5 7
2,7-Naphthalenedisulfonic acids (and salts of) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 593 1
4,4'-Methylenedianiline, 4,4'-Diaminodiphenylmethane (MDA) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC=C1CC2=CC=C(C=C2)N)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 1
ACRYLATES complete 08/14/19

This compound group is defined by the SMILES/SMARTS string 'OC(=O)[CD2]=[CD1]' and limited to compounds with a molecular weight < 200 Da. The molecular weight cutoff is arbitrary, but is intended to capture the bulk of the compounds with potential to be used commercially / as monomers without including an overwhelming number of compounds. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 435 2
alkali salts and alkali earth salts of thiocyanic acid incomplete

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

structure 1 0
Alkylpyrrolidones incomplete

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

structure 7 0
Antimony Compounds, Organic complete 06/06/18

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

structure 239 16
Arsenic Acid Salts complete 08/15/16

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

structure 95 39
ARSENIC COMPOUNDS, ORGANIC complete 08/15/16 This compound group is defined by the SMILES string 'C[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 1567 29
BENZIDINE SALTS in progress

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

structure 39 8
Brominated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[Br]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 873 0
Bromoxynil salts incomplete

This compound group is defined by the SMILES string 'C1=C(C=C(C(=C1Br)O)Br)C#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 2
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 165 8
Chlorinated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[Cl]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 3582 0
chloronitroanilines incomplete

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

structure 1 0
Chloroplatinates incomplete

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

structure 5 1
Cobalt nickel compounds incomplete This compound group has not yet been assigned a structural definition. structure 4 1
CYANIDE COMPOUNDS complete

This compound group includes both commercially relevant compounds such as Hydrogen Cyanide, Sodium Cyanide, Potassium Cyanide, and Calcium Cyanide, as well as cyanide salts that are less common. 

structure 26 7
Dibutyltin compounds in progress

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

structure 41 12
Dimethyltin derivatives complete 07/26/18

This compound group is defined by the SMILES string '[CH3][Sn]([CH3])', then subtracting compounds with 3+ methyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 276 9
Dinoseb salts and esters incomplete

This compound group is defined by the SMILES string 'CCC(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 10 3
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
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
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 5869 0
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 10182 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
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 15
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 7
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 2929 2
Lead carbonates incomplete This compound group has not yet been assigned a structural definition. structure 0 44
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 38
Lead sulphates incomplete This compound group has not yet been assigned a structural definition. structure 0 44
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 10
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
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 29
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 31
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 28
metal salts of thiocyanic acid incomplete

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

structure 1 0
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 32
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 5
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
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 24
Nickel compounds, sulfidic incomplete This compound group has not yet been assigned a structural definition. structure 6 24
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
nitrotoluidines incomplete

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

structure 1 0
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 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
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 12
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 6 19
Perfluorooctane sulfonyls incomplete

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

structure 1 11
PERFLUOROOCTANOATE (PFOA, C-8) SALTS incomplete

Salts of perfluorooctanoic acid (PFOA).

structure 2 12
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 30
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 628 10
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 568 3
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
Salts of 3,3'-dimethoxybenzidine incomplete

This compound group is defined by the SMARTS string '[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])O[CH3])O[CH3])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 7
Salts of 4-aminobiphenyl incomplete

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

structure 2 8