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
Cadmium compounds, inorganic in progress This compound group is defined by the SMILES string '[Cd]' 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 163 36
Cadmium Compounds, Soluble incomplete

This compound group is populated from Table 1-1 of NTP Report on Carcinogens 1997 Background Document for Cadmium at https://ntp.niehs.nih.gov/ntp/newhomeroc/other_background/cadmium_508.pdf.

other 5 34
cadmium compounds, with the exception of cadmium sulphoselenide, reaction of cadmium sulphide with zinc sulphide, reaction of cadmium sulphide with mercury 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 listed.

340 38
Carboxylic acids (higher fatty acids) barium salts incomplete This compound group has not yet been assigned a structural definition. other 1 1
Cartap, salts incomplete

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

other 0 4
CCRIS 33 and 28 incomplete This compound group has not yet been assigned a structural definition. other 1 2
cellulases 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
Certain Phthalates (OSPAR) incomplete

DBP and DEHP were added to the OSPAR List of Chemicals for Priority Action in 1998 as part of the group “certain phthalates”. https://www.ospar.org/documents?v=7028

fixed list 4 11
Chlordimeform, salts incomplete

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

other 0 4
Chloric acid, salts incomplete

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

other 0 3
Chlorinated Alkanes (C10-20, Environment Canada) aka Chlorinated Paraffins incomplete

This compound group is chlorinated alkanes that have the molecular formula CnHxCl(2n+2–x) in which 10 ≤ n ≤ 20 (definition used by Environment Canada).

other 9 4
Chlorinated biphenyl oxides incomplete This compound group has not yet been assigned a structural definition. other 1 1
CHLORINATED FLAME RETARDANTS (CFRs) incomplete

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

functional use 32 7
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
CHLORINATED PARAFFINS incomplete This compound group has not yet been assigned a structural definition. other 23 3
CHLORINATED POLYMERS incomplete This compound group has not yet been assigned a structural definition. other 16 1
Chloroalkyl ethers incomplete This compound group has not yet been assigned a structural definition. other 4 1
chloroanilines with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 complete

This compound group is composed of the 5 isomers not explicitly included in Annex VI of Regulation (EC) No 1272/2008 (CLP Regulation). Total number of isomers: monochloroanilines (3 isomers), dichloroanilines (6 isomers), trichloroanilines (6 isomers), tetrachloroanilines (3 isomers) and pentachloroaniline (1 isomer). 

  • 3,4-dichloroaniline
  • 3,5-dichloroaniline
  • 2,3,5-trichloroaniline
  • 2,3,6-trichloroaniline
  • 2,3,4,6-tetrachloroaniline

The following isomers are not included, because they are listed in the Annex as of 7/9/19:

fixed list 5 6
Chlorobenzenes (1-6 Chlorines) incomplete

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

other 20 3
Chlorobiphenyls that have the molecular formula C12H(10-n)Cln in which "n" is greater than 2 incomplete

This group is populated by taking the POLYCHLORINATED BIPHENYLS (PCBs) group and removing members with 2 chlorine atoms.

217 30
Chloroethanes incomplete This compound group has not yet been assigned a structural definition. other 2 2
CHLOROFLUOROCARBONS (CFC) incomplete

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

A structural search would require eliminating compounds containing carbon-hydrogen bonds, which is challenging.

other 25 3
chloronitroanilines incomplete

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

structure 1 0
chloronitroanilines 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 6
CHLOROPHENOLS incomplete This compound group has not yet been assigned a structural definition. other 4 3
Chloroplatinates incomplete

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

structure 5 1
Chromic acid, salts incomplete

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

other 0 4
Chromium (VI) compounds, with the exception of barium chromate and of compounds specified elsewhere in Annex VI to 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.

68 39
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
Clarified oils (petroleum), Heavy Fuel oils incomplete This compound group has not yet been assigned a structural definition. other 2 1
Coal distillates incomplete This compound group has not yet been assigned a structural definition. other 6 1
Coal liquids, liquid solvent extraction and solution incomplete This compound group has not yet been assigned a structural definition. other 3 1
Coal tar distillates incomplete This compound group has not yet been assigned a structural definition. other 25 1
Coal tar pitch volatiles (coal tar products) incomplete

This group has not been assigned a structural definition yet.

0 1
Coal tars, coal tar pitches, coal tar oils incomplete

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

other 12 3
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
Cobalt nickel compounds incomplete This compound group has not yet been assigned a structural definition. structure 4 1
Cobalt sulfate heptahydrate (and other soluble cobalt(II) salts) incomplete This compound group has not yet been assigned a structural definition. other 2 1
Cobalt-Tungsten Carbide Powders and Hard Metals incomplete

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

0 1
Compounds Potentially Degrading to PFOS incomplete

List extracted from Annex 1 of 

Dossier prepared in support for a nomination of PFOS to the UN-ECE LRTAP Protocol and the Stockholm Convention

The dossier is prepared by the Swedish Chemicals Inspectorate (KemI) and the Swedish EPA, Sweden August 2004

fixed list 94 6
Conjugated estrogens incomplete

This group has not been assigned a structural definition yet.

0 2
Copper compounds incomplete

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

element 7 3
CREOSOTE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 10 3
Creosote oil and creosote oil acenaphthene fractions and distillates incomplete This compound group has not yet been assigned a structural definition. other 5 1
Cresol isomers complete This compound group has not yet been assigned a structural definition. other 4 1
Crimidine, salts incomplete

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

other 0 1
CRYSTALLINE SILICAS - RESPIRABLE incomplete

The various forms of crystalline silica are: α-quartz, β-quartz, α-tridymite, β-tridymite, α-cristobalite, β-cristobalite, keatite, coesite, stishovite, and moganite. NIOSH (2002)....Keatite, coesite, stishovite, and moganite are rarely found in nature. The most commonly occurring polymorphs are quartz, cristobalite and tridymite, which are found in rocks and soil. 

NIOSH Hazard Review: Health Effects of Occupational Exposure to Respirable Crystalline Silica (DHHS (NIOSH) Publication No. 2002–129). Cincinnati, OH, 145 pp.

From https://www.ncbi.nlm.nih.gov/books/NBK304370/#

other 8 6
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
Cyclic, branched or linear completely fluorinated alkanes incomplete

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

0 6
Cyclic, branched or linear completely fluorinated tertiary amines with no unsaturations incomplete

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

0 6
Cyclic, branched, or linear completely fluorinated ethers with no unsaturations incomplete

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

0 6
Cyclocyloxanes - Biomonitoring CA complete

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

fixed list 3 0
Cyclohexane-1,2-dicarboxylic anhydrides incomplete

This compound group is defined by the SMILES string 'C1CCC2C(C1)C(=O)OC2=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 3 1
Di-isodecyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 4 1
Di-n-Octyl Phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 1
Diazonium salts incomplete

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

other 602 1
Dibenzanthracenes incomplete

This group has not been assigned a structural definition yet.

0 2
DIBENZOFURAN COMPOUNDS in progress This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C3=CC=CC=C3O2'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 19 0
Dibutyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 1
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
Dichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 5 3
Dichloroethylenes complete This compound group has not yet been assigned a structural definition. other 6 1
dichloropropanes complete This compound group has not yet been assigned a structural definition. other 17 1
Dicyclohexyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 1 1
Diethyl hexyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 4 1
Diethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Diglycidyl ethers of p,p´-bisphenols - Biomonitoring CA incomplete

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

fixed list 0 0
Diisobutyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Diisononyl phthalate (DINP) compounds incomplete

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

other 8 13
Dimethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 3 1
Dimethylarsenic acids complete

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

0 32
Dimethylphenols incomplete This compound group has not yet been assigned a structural definition. other 0 1
Dinitro-ortho-cresol (DNOC) salts incomplete This compound group is defined by the SMILES string 'CC1=C(C=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. 3 1
Dinitro-ortho-cresol (DNOC), salts in progress

This compound group is defined by the SMILES string '[CH3]C1=[CH]C(=[CH]C(=C1[OH])[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 10
Dinitrobenzene isomers incomplete This compound group has not yet been assigned a structural definition. other 8 1
Dinitronaphthalene isomers incomplete This compound group has not yet been assigned a structural definition. other 0 1
Dinitrophenols incomplete This compound group has not yet been assigned a structural definition. other 9 1
Dinitrotoluenes incomplete This compound group has not yet been assigned a structural definition. other 15 1
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
DIOXINS & DIOXIN-LIKE COMPOUNDS incomplete

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

other 11 13
Dithiocarbamates incomplete

This compound group is defined by the SMARTS string 'C(=[SD1])([ND1])[SD1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 1
Dodecyl phenols incomplete

Populated from Swedish EPA

http://webapps.kemi.se/flodesanalyser/

other 8 1
Endosulfan Isomers complete This compound group was populated from the Stockholm POPs Convention decision http://chm.pops.int/TheConvention/ThePOPs/TheNewPOPs/tabid/2511/Default.aspx fixed list 2 3
Erionite incomplete This compound group has not yet been assigned a structural definition. other 3 1
esters of 2,4-D incomplete

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

other 0 4
esters of mecoprop and of mecoprop-P incomplete

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

other 0 4
Estrogens, steroidal incomplete

This group has not been assigned a structural definition yet.

0 2
Ethylene amines incomplete

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

other 12 1
ethylenediammonium O,O-bis(octyl) phosphorodithioate, mixed isomers incomplete

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

other 0 4
Extract oils (coal), coal-tar residual pyrolysis oils, and other distillate fractions, residues incomplete This compound group has not yet been assigned a structural definition. other 10 1
Extract residues (coal), and other fractions and distillation residues incomplete This compound group has not yet been assigned a structural definition. other 15 1
Extracts (petroleum) and realted distillates and unspecified fractions incomplete This compound group has not yet been assigned a structural definition. other 27 1
Fatty acid dialkylamides and dialkanolamides 2 0
Fatty alcohols, saturated, with even-numbered C-chain, number of C-atoms >=16, with terminating OH-group complete 38 1
Flame Retardants incomplete

This compound group is populated by its subgroups and literature searches for flame retardants. Please contact support@pharosproject.net with any suggestions or additions.

functional use 406 0
Flame Retardants, non-halogenated, non-organophosphorous incomplete

This group includes minerals, amines, and inorganic phosphates

functional use 19 0
Fluoride compounds, Inorganic in progress This compound group is defined by the SMILES string '[F]' 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 43 2
Fluorides incomplete This compound group has not yet been assigned a structural definition. other 2 1