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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
Arsenic Compounds, Soluble incomplete

This compound group was populated from Table 1 of "Arsenic, inorganic and soluble salts Evaluation of health hazards and proposal of a health-based quality criterion for drinking water" Environmental Project No. 1532, 2014. Danish Ministry of the Environment at https://www2.mst.dk/Udgiv/publications/2014/01/978-87-93026-86-5.pdf

other 14 37
arsenic compounds, 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.

1990 40
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 8 47
Arsenous acid salts in progress

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

other 5 44
Asbestos compounds incomplete This compound group has not yet been assigned a structural definition. other 28 12
Asbestos Fibers complete 06/04/18

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

other 12 12
Azacyclonol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Azo Dyes, Arylamines, and Anilines - Apple RSS complete

This compound group is populated from Apple's Regulated Substances Specification

fixed list 24 1
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 346 2
Barbiturates incomplete

This group has not been assigned a structural definition yet.

0 4
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 73 6
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 7
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.

573 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
Bendroflumethiazide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Benzatropine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Benzene, Halogenated derivatives incomplete This compound group has not yet been assigned a structural definition. other 25 3
Benzenediamine, N,N'-mixed (phenyl, tolyl and xylyl derivatives of) incomplete This compound group has not yet been assigned a structural definition. other 2 0
Benzenedicarboxylic acid, branched and linear alkyl esters incomplete This compound group has not yet been assigned a structural definition. other 3 0
Benzenesulfonic acid, and other substituted compounds incomplete This compound group has not yet been assigned a structural definition. other 10 0
benzidine based azo dyes 4,4'-diarylazobiphenyl dyes, with the exception of those specified elsewhere in this annex incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

0 22
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 12
BENZIDINE-BASED DYES incomplete This compound group has not yet been assigned a structural definition. other 49 19
Benzidine-related compounds / Benzidine derivatives incomplete

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

116 1
Benzo[b]thiophen-3(2H)-one, (and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 5 0
Benzodiazepines incomplete

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

other 3 3
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 140 17
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.

137 29
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 3
Betoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Biocidal active substances complete

List of active substances that need to be approved before an authorisation for a biocidal product containing them can be granted with the status:

Initial application for approval in progress, Approved, Approved Other updates in progress, Approved Renewal in progress.

fixed list 272 1
Biocidal coatings / biocidal additives (GADSL list) incomplete

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

fixed list 450 2
Biocides incomplete

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

functional use 453 2
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
bis(2-ethylhexyl) tetrabromophthalate covering any of the individual isomers and/or combinations thereof

ECHA defined chemical group parent

3 4
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 35 1
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.

159 1
Bisphenol Chemicals - Apple RSL complete

This compound group is populated from Apple's Regulated Substances Specification

fixed list 18 1
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."

8 2
Blasticidin-S, salts incomplete

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

other 0 1
Boric Acid and its salts, Sodium borate, MIPA-Borate, MEA-Borate in progress 08/07/23

C2C v4

21 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 247 4
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 2
Brominated Flame Retardants (BFR) incomplete

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

functional use 263 23
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 967 6
Brominated Organic Solvents - Apple RSL complete

This compound group is populated from Apple's Regulated Substances Specification

fixed list 7 2
Bromofluorocarbons incomplete

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

other 8 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 0
Brompheniramine 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
Butopiprine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butyl phenols incomplete

Populated from Swedish EPA

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

other 62 4
Butylbenzyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 2 0
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 212 15
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 343 4
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 499 48
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 51
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 49
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.

369 53
Caramiphen and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 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 1
Cephaeline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
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 13
Chloramine T and related compounds, Tosylchloramide sodium (INN) incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 36 11
Chlorinated biphenyl oxides incomplete This compound group has not yet been assigned a structural definition. other 2 7
Chlorinated Flame Retardants (CFRs) incomplete

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

functional use 74 14
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 3969 6
Chlorinated Organic Solvents - Apple RSS complete

This compound group is populated from Apple's Regulated Substances Specification

fixed list 20 1
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 20 2
CHLORINATED PARAFFINS incomplete This compound group has not yet been assigned a structural definition. other 121 10
Chlorinated Paraffins (SCCP and MCCP) - Apple RSS complete

This compound group is populated from Apple's Regulated Substances Specification

fixed list 5 0
CHLORINATED POLYMERS incomplete This compound group has not yet been assigned a structural definition. other 119 7
Chlormethine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Chloroalkyl ethers incomplete This compound group has not yet been assigned a structural definition. other 4 0
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 22 6
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 37
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 33 3
Chloroplatinates incomplete

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

structure 5 1
Chlorotoluenes complete 05/01/17

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

other 15 5
Chlorprothixene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Choline salts and their esters incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Chromic acid, salts incomplete

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

other 6 5
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 383 8
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 152 44
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 51
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 535 4
Cinchocaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 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