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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
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 15 1
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 21
Coal tars, coal tar pitches, coal tar oils incomplete

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

other 12 4
Coal tar pitch volatiles (coal tar products) incomplete

This group has not been assigned a structural definition yet.

0 2
Coal tar distillates incomplete This compound group has not yet been assigned a structural definition. other 25 2
Coal liquids, liquid solvent extraction and solution incomplete This compound group has not yet been assigned a structural definition. other 3 1
Coal distillates incomplete This compound group has not yet been assigned a structural definition. other 6 1
Clarified oils (petroleum), Heavy Fuel oils incomplete This compound group has not yet been assigned a structural definition. other 2 1
Cinchophen, its salts, derivatives and salts of these derivatives incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Cinchocaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 463 0
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.

69 41
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 95 36
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
Chromic acid, salts incomplete

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

other 2 5
Choline salts and their esters incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Chlorprothixene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Chlorotoluenes complete 05/01/17

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

other 15 4
Chloroplatinates incomplete

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

structure 5 1
CHLOROPHENOLS incomplete This compound group has not yet been assigned a structural definition. other 30 4
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
chloronitroanilines incomplete

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

structure 1 0
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
Chloroethanes incomplete This compound group has not yet been assigned a structural definition. other 2 2
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
Chlorobenzenes (1-6 Chlorines) incomplete

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

other 20 6
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
Chloroalkyl ethers incomplete This compound group has not yet been assigned a structural definition. other 4 1
Chlormethine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
CHLORINATED POLYMERS incomplete This compound group has not yet been assigned a structural definition. other 15 1
CHLORINATED PARAFFINS incomplete This compound group has not yet been assigned a structural definition. other 91 4
Chlorinated Organic Solvents in Google's MRSL complete 02/12/21

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

fixed list 21 1
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 3650 0
CHLORINATED FLAME RETARDANTS (CFRs) incomplete

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

functional use 36 8
Chlorinated biphenyl oxides incomplete This compound group has not yet been assigned a structural definition. other 1 1
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 5
Chloric acid, salts incomplete

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

other 0 3
Chlordimeform, salts incomplete

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

other 0 4
Chloramine T and related compounds, Tosylchloramide sodium (INN) incomplete This compound group has not yet been assigned a structural definition. structure 1 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 4 12
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
Cephaeline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
CCRIS 33 and 28 incomplete This compound group has not yet been assigned a structural definition. other 1 2
Cartap, salts incomplete

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

other 0 4
Carboxylic acids (higher fatty acids) barium salts incomplete This compound group has not yet been assigned a structural definition. other 1 1
Caramiphen and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 43
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 39
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 41
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 464 38
C1-C4 Halogenated Hydrocarbons (TRI Category) 03/09/21

This compound group was populated using a list of chemicals that are reportable under the MA Toxics Use Reduction Act (TURA). See https://www.mass.gov/guides/massdep-toxics-use-reduction-program#-listed-chemicals- for more information.

fixed list 316 1
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 165 8
Butylbenzyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Butyl phenols incomplete

Populated from Swedish EPA

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

other 58 1
Butopiprine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butanilicaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Brompheniramine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 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
Bromofluorocarbons incomplete

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

other 4 1
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 875 0
BROMINATED FLAME RETARDANTS (BFR) incomplete This compound group has not yet been assigned a structural definition. functional use 176 10
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
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
Blasticidin-S, salts incomplete

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

other 0 1
Bitumens (MAK list) incomplete

This groups is populated from chemicals in the MAK list.

other 5 6
Bitumens in progress

This compound group is defined based on IARC Monograph 103 at https://monographs.iarc.fr/wp-content/uploads/2018/06/mono103.pdf.

"This monograph concerns only bitumens produced by petroleum refining and not naturally ocurring bitumens. Thus the term "bitumens", as used in this volume, refers to the products derived from residues resulting from vacuum distillation of selected petroleum crude oils."

11 4
Bisphenols in GSPI's 6 Classes in progress

The list of chemicals in this compound group was provided by Green Science Policy Institute staff as part of their Six Classes program, https://www.sixclasses.org/.

18 2
Bisphenol A (BPA)-based chemicals and polymers complete

This compound group is a curated selection of compounds in the Pharos database whose names include Bisphenol A.

148 0
Bisphenol A (BPA) Structural Analogues incomplete

This compound group was populated in part from chemicals in the NTP Research Report on Biological Activity of Bisphenol A (BPA) Structural Analogues and Functional Alternatives: Research Report 4, National Toxicology Program, October 2017.

https://ntp.niehs.nih.gov/ntp/results/pubs/rr/reports/rr04_508.pdf

 

The following chemicals were incorporated from HBN research:

  • 127-54-8 Bisphenol G
  • 13595-25-0 Bisphenol M
  • 129188-99-4 Bisphenol TMC
  • 599-64-4 2-PHENYL-2-(4-HYDROXYPHENYL)PROPANE
other 29 0
Biphenamine and its salts, 2-Diethylaminoethyl 3-hydroxy-4-phenylbenzoate incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Biocides incomplete

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

functional use 381 0
Biocidal coatings / biocidal additives (GADSL list) incomplete

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

fixed list 378 0
Betoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Beryllium inorganic compounds in progress This compound group is defined by the SMILES string '[Be]' 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
beryllium compounds with the exception of aluminium beryllium silicates, and with 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.This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

136 24
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 15
Benzodiazepines incomplete

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

other 3 1
Benzo[b]thiophen-3(2H)-one, (and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 5 1
Benzidine-related compounds / Benzidine derivatives incomplete

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

103 1
BENZIDINE-BASED DYES incomplete This compound group has not yet been assigned a structural definition. other 49 16
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
benzidine based azo dyes 4,4'-diarylazobiphenyl dyes, 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 17
Benzenesulfonic acid, and other substituted compounds incomplete This compound group has not yet been assigned a structural definition. other 10 1
Benzenedicarboxylic acid, branched and linear alkyl esters incomplete This compound group has not yet been assigned a structural definition. other 3 1
Benzenediamine, N,N'-mixed (phenyl, tolyl and xylyl derivatives of) incomplete This compound group has not yet been assigned a structural definition. other 2 1
Benzene, Halogenated derivatives incomplete This compound group has not yet been assigned a structural definition. other 23 1
Benzatropine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Bendroflumethiazide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
barium salts, with the exception of barium sulphate, salts of 1-azo-2-hydroxynaphthalenyl aryl sulphonic acid, and of salts 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 3
Barium Salts complete 08/03/18

This compound group is defined by the SMILES string '[BaD0]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

548 1
Barium compounds, soluble complete 03/09/20

This compound group is populated from a list of soluble Barium compounds in https://www.atsdr.cdc.gov/toxprofiles/tp24-c4.pdf.

other 11 6
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 5
Barbiturates incomplete

This group has not been assigned a structural definition yet.

0 2
Azocolourants and Azodyes complete 10/16/20

This compound group is populated from multiple sources, including the AZODYES chemical list at https://comptox.epa.gov/dashboard/chemical_lists/AZODYES.

functional use 322 1
Azacyclonol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Asbestos Fibers complete 06/04/18

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

other 8 12
Asbestos compounds incomplete This compound group has not yet been assigned a structural definition. other 20 12
Arsenous acid salts in progress

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

other 2 40
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 3 43