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
Blasticidin-S, salts incomplete

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

other 0 1
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 437 3
Brominated and chlorinated organic compounds used as flame retardants - Biomonitoring CA incomplete

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

functional use 0 0
BROMINATED FLAME RETARDANTS (BFR) incomplete This compound group has not yet been assigned a structural definition. functional use 262 9
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 1220 0
Bromofluorocarbons incomplete

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

other 9 1
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
Butyl phenols incomplete

Populated from Swedish EPA

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

other 112 0
Butylbenzyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 2 1
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 211 8
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 417 33
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 195 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 10 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.

390 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
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 404 1
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 12 10
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 43 4
Chlorinated biphenyl oxides incomplete This compound group has not yet been assigned a structural definition. other 2 1
CHLORINATED FLAME RETARDANTS (CFRs) incomplete

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

functional use 68 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 5508 0
CHLORINATED PARAFFINS incomplete This compound group has not yet been assigned a structural definition. other 56 3
CHLORINATED POLYMERS incomplete This compound group has not yet been assigned a structural definition. other 120 2
Chloroalkyl ethers incomplete This compound group has not yet been assigned a structural definition. other 5 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 21 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.

223 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 45 4
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 5 3
Chloroplatinates incomplete

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

structure 18 1
Chlorotoluenes complete 05/01/17

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

other 17 1
Chromic acid, salts incomplete

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

other 0 4
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 552 3
CHROMIUM (VI) COMPOUNDS complete 11/17/17 This compound group is defined by the SMILES string '[Cr+6]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 144 35
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.

118 40
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 699 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 8 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 27 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 14 2
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 676 19
cobalt compounds that release cobalt ions in vivo complete 10/31/17

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

fixed list 38 1
Cobalt nickel compounds incomplete This compound group has not yet been assigned a structural definition. structure 5 1
Cobalt sulfate heptahydrate (and other soluble cobalt(II) salts) incomplete This compound group has not yet been assigned a structural definition. other 3 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 141 5
Conjugated estrogens incomplete

This group has not been assigned a structural definition yet.

0 2
Copper compounds incomplete

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

element 17 2
CREOSOTE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 13 4
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 10 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 16 6
CYANIDE COMPOUNDS incomplete This compound group is defined by the SMILES string '[C-]#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 51 7
Cyclic, branched or linear completely fluorinated alkanes incomplete

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

0 5
Cyclic, branched or linear completely fluorinated tertiary amines with no unsaturations incomplete

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

0 5
Cyclic, branched, or linear completely fluorinated ethers with no unsaturations incomplete

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

0 5
Cyclocyloxanes - Biomonitoring CA complete

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

fixed list 7 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 7 1
Di- and triether of alkanediols and -triols (C3-C8, linear and branched) with epichlorohydrin (content of free epichlorohydrin < 20 ppm, not characterized as H351 or H350) complete 06/17/19 fixed list 31 1
Di-isodecyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 7 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 804 1
Dibenzanthracenes incomplete

This group has not been assigned a structural definition yet.

0 1
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 21 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 83 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 8 1
dichloropropanes complete This compound group has not yet been assigned a structural definition. other 33 1
Dicyclohexyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 3 1
Diethyl hexyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 12 1
Diethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 2 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 10 13
Dimethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 4 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 31
Dimethylphenols incomplete This compound group has not yet been assigned a structural definition. other 0 1
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 285 9
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. 5 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 9 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 12 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 32 12
DIOXINS & DIOXIN-LIKE COMPOUNDS incomplete

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

other 12 12