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
Propanenitrile, (and related derivatives) incomplete This compound group has not yet been assigned a structural definition. other 320 0
PROPYLENE GLYCOL & GLYCOL ETHERS (PGES) incomplete

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

 other 28 0
proteases incomplete

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

 functional use 2 0
proteases 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.

 1 5
PVC related polymers incomplete This compound group has not yet been assigned a structural definition. other 134 2
Pyrethrins incomplete This compound group has not yet been assigned a structural definition. other 9 2
pyrethrins including cinerins incomplete

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

 other 4 0
pyrethrins including cinerins, 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.

 1 5
Pyrethroid pesticides - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

 fixed list 0 1
Pyrethroids incomplete This compound group has not yet been assigned a structural definition. other 22 2
Pyrolysis products of organic materials with high levels of PAHs incomplete

This list is populated from the 2018 MAK document, where listings for specific chemicals were not available:

"Many of the PAH which occur regularly in pyrolysis products are carcinogenic in animal studies. They are present at particularly high levels in brown coal tars (soft coal tars), coal tars (black coal tars), coal tar pitches, coal tar oils, coke oven emissions."

 other 15 0
QUATERNARY AMMONIUM COMPOUNDS complete 07/09/19

This compound group was populated from a manual search of the Pharos database. 

 other 120 1
QUINOLINE STRONG ACID SALTS complete 07/09/19

Strong acid salts are listed at https://comptox.epa.gov/dashboard/dsstoxdb/mixture_search?cid=1798

 fixed list 6 2
Radioiodines, including iodine-131 incomplete

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

 0 2
Radionuclides incomplete

This group has not been assigned a structural definition yet.

 3 1
Radionuclides, alpha-particle-emitting, internally deposited incomplete

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

 0 2
Radionuclides, beta-particle-emitting, internally deposited incomplete

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

 0 2
Raffinates (petroleum), and various treated and processed fractions incomplete This compound group has not yet been assigned a structural definition. other 10 0
Refractory Ceramic Fibers (with alkaline oxide and alkali earth oxide content less or equal to 18 % by weight) incomplete This compound group has not yet been assigned a structural definition. other 5 6
Refractory Ceramic Fibres with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008, [with alkaline oxide and alkali earth oxide content less or equal to 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.

 other 3 8
Refractory Ceramic Fibres, Special Purpose Fibres, with the exception of those specified elsewhere in Annex XVII of Regulation (EC) No 1907/2006, [with alkaline oxide and alkali earth oxide content less or equal to 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.

 3 7
Residual (heavy) fuel oils incomplete

This group has not been assigned a structural definition yet.

 0 2
Residual oils (petroleum), treated incomplete This compound group has not yet been assigned a structural definition. other 12 0
Residues (coal tar) incomplete This compound group has not yet been assigned a structural definition. other 3 1
Residues (petroleum) and similar products incomplete This compound group has not yet been assigned a structural definition. other 58 0
Resin acids and Rosin acids, salts and hydrogenated esters incomplete This compound group has not yet been assigned a structural definition. other 4 0
retinol/retinyl esters, when in daily dosages in excess of 10,000 iu, or 3,000 retinol equivalents incomplete

This group has not been assigned a structural definition yet.

 0 2
Rhodium compounds, inorganic in progress This compound group is defined by the SMILES string '[Rh]' 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
Salinomycin, salts incomplete

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

 other 0 1
salts and esters of dinex incomplete

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

 other 0 5
salts and esters of dinosam incomplete

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

 other 0 5
salts and esters of dinoseb, 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 2 9
Salts and esters of dinoseb, 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 2 2
salts and esters of MCPA incomplete

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

 other 0 5
salts and esters of MCPB incomplete

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

 other 0 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 9
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 6
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 7
salts of 4,4'-bi-o-toluidine, salts of 3,3'-dimethylbenzidine, salts of o-tolidine incomplete

This compound group is defined by the SMILES string '[CH3]C1=C([CH1]=[CH1]C(=[CH1]1)C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[CH3])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 3 3
salts of 4,4'-carbonimidoylbis[N,N-dimethylaniline] complete

The IARC monograph Auramine and Auramine Production in volume 99 lists the following commercially relevant salts: sulfate, nitrate, nitrite, acetates, propionates, bromides, iodides, salts of alkyl-, aralkyl-, or arylsulfonic acids, thiocyanates, and phosphates. CASRN were found for sulfate, nitrate and acetate.

https://monographs.iarc.fr/wp-content/uploads/2018/06/mono99-9.pdf

 other 4 5
Salts of 4,4'-methylenebis(2-chloroaniline) incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=C([CH1]=C1[CH2]C2=[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 0 8
Salts of 4,4'-oxydianiline incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=[CH1][CH1]=C1[OD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 1 3
salts of 4,4'-thiodianiline incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=[CH1][CH1]=C1[SD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 other 0 2
salts of aconitine incomplete

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

 other 1 3
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 13
salts of atropine incomplete

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

 other 1 3
salts of bromoxynil 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 7
salts of dichlorprop incomplete

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

 other 1 3
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 glyphosate incomplete

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

 other 1 0
salts of glyphosate, 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 1
Salts of hydrogen cyanide with the exception of complex cyanides and those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group has not yet been assigned a structural definition.  Complex cyanides include ferrocyanides, ferricyanides and mercuric oxycyanide.

Omitted chemicals (those specified in Annex VI) include 

  • calcium cyanide
  • nickel dicyanide
  • cadmium cyanide
  • Gold cyanide
  • Platinum dicyanide
  • Mercury dicyanide
  • Potassium cyanide
  • Zinc cyanide
  • Tetraethylammonium cyanide
  • Silver cyanide
  • Sodium cyanide
  • Barium cyanide
  • Cadmium dipotassium tetracyanide
  • Benzoyl cyanide
  • Palladium dicyanide
  • Copper cyanide
  • Tetrabutylammonium cyanide
 other 10 13
salts of hyoscine incomplete

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

 other 1 4
salts of hyoscyamine incomplete

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

 other 1 3
salts of ioxynil 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.

 2 9
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 oxalic acid incomplete

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

 other 2 0
salts of oxalic 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.

 1 2
salts of papaverine incomplete

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

 structure 0 1
salts of physostigmine incomplete

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

 other 0 2
salts of picric acid incomplete

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

 other 0 4
salts of pilocarpine incomplete

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

 other 1 3
salts of strychnine incomplete

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

 structure 1 9
salts of thiocyanic acid incomplete

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

 structure 1 0
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.

 0 4
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 3202 8
selenium compounds with the exception of cadmium sulphoselenide 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.

 3188 13
Selenium compounds, inorganic in progress This compound group is defined by the SMILES string '[Se]' 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 2
Sepiolite compounds incomplete This compound group has not yet been assigned a structural definition. other 3 1
Sesquiterpene lactones (MAK list) complete

This compound group is populated from the List of Substances with MAK & BAT Values & Categories at http://onlinelibrary.wiley.com/store/10.1002/9783527812127.oth/asset/oth.pdf?v=1&t=jasibday&s=5ca2bde2067c57e83f4b040bd5cd056eda4714b7

 fixed list 16 1
Short-Chain Chlorinated Paraffins (SCCP) incomplete

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

 other 3 13
SILANE & SILOXANES GROUP incomplete This compound group has not yet been assigned a structural definition. other 47 0
Silanes incomplete This compound group has not yet been assigned a structural definition. other 27 0
Silver Compounds 1 1
Slack wax (petroleum), treated Slack wax incomplete This compound group has not yet been assigned a structural definition. other 10 0
Solvent naphtha (coal), and related compounds incomplete This compound group has not yet been assigned a structural definition. other 7 0
Solvent naphtha (petroleum), and related processed products incomplete This compound group has not yet been assigned a structural definition. other 15 0
Soots, tars, and mineral oils (untreated and mildly treated oils and used engine oils) incomplete

This group has not been assigned a structural definition yet.

 0 3
Sparteine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-3',6'-dihydroxy- (eosin and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 12 0
Strong Inorganic Acid Mists Containing Sulfuric Acid incomplete

This group has not been assigned a structural definition yet.

 other 0 1
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
Strophantines, their aglucones and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 0
Styrene and derivatives incomplete This compound group has not yet been assigned a structural definition. other 26 0
Sulfur containing perfluorocarbons with no unsaturations and with sulfur bonds only to carbon and fluorine incomplete

This group hasn't been assigned a structural definition yet.

 0 10
sunscreens 9 0
Synthetic hormones used in food production - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

 fixed list 0 1
Tail gas (petroleum), processed, distillates and fractions incomplete This compound group has not yet been assigned a structural definition. other 31 0
TAMOXIFEN SALTS complete 07/08/19

The citrate salt appears to be the only commonly available salt

 fixed list 2 2
Tar acids, distillate phenols, crude phenols and other related fractions incomplete This compound group has not yet been assigned a structural definition. other 14 0
Tar bases, coal and other Distillate Bases incomplete This compound group has not yet been assigned a structural definition. other 10 0
Tar oils, coal and oil fractions incomplete This compound group has not yet been assigned a structural definition. other 3 0
Tar, brown-coal incomplete This compound group has not yet been assigned a structural definition. other 2 0
Tars, coal incomplete This compound group has not yet been assigned a structural definition. other 11 0
Tefazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tellurium compounds incomplete

This compound group has not yet been populated. 

 1 2