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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
(±)-1,7,7-trimethyl-3-[(4-methylphenyl)methylene]bicyclo[2.2.1]heptan-2-one covering any of the individual isomers and/or combinations thereof (4-MBC) complete

Ful name: (±)-1,7,7-trimethyl-3-[(4-methylphenyl)methylene]bicyclo[2.2.1]heptan-2-one covering any of the individual isomers and/or combinations thereof (4-MBC)

ECHA chemical group parent

8 6
1,2-benzenedicarboxylic acid, di-C6-10-alkyl esters or mixed decyl and hexyl and octyl diesters complete 02/27/23

with ≥ 0.3% of dihexyl phthalate (EC No. 201-559-5)

ECHA chemical group parent

2 5
1,2,3,4,5,6-hexachlorcyclohexanes 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
1,6,7,8,9,14,15,16,17,17,18,18-Dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene (“Dechlorane Plus”™) complete 02/27/23

covering any of its individual anti- and syn-isomers or any combination thereof

ECHA chemical group parent

11 4
2-(4-tert-butylbenzyl)propionaldehyde and its individual stereoisomers complete 02/27/23

ECHA chemical group parent

2 5
2,2-bis(bromomethyl)propane-1,3-diol (BMP); 2,2-dimethylpropan-1-ol, tribromo derivative/3-bromo-2,2-bis(bromomethyl)-1-propanol (TBNPA); 2,3-dibromo-1-propanol (2,3-DBPA) complete 02/27/23

ECHA chemical group parent

6 4
2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propionic acid, its salts and its acyl halides complete

covering any of their individual isomers and combinations thereof

ECHA chemical group parent

6 5
4-(1,1,3,3-tetramethylbutyl)phenol, ethoxylated (ECHA defined) in progress 03/01/23

ECHA chemical group parent: covering well-defined substances and UVCB substances, polymers and homologues

51 7
4-Nonylphenol, branched and linear (ECHA defined) in progress 03/01/23

ECHA chemical group parent: substances with a linear and/or branched alkyl chain with a carbon number of 9 covalently bound in position 4 to phenol, covering also UVCB- and well-defined substances which include any of the individual isomers or a combination thereof


 

16 33
4-Nonylphenol, branched and linear, ethoxylated - ECHA complete 02/27/23

substances with a linear and/or branched alkyl chain with a carbon number of 9 covalently bound in position 4 to phenol, ethoxylated covering UVCB- and well-defined substances, polymers and homologues, which include any of the individual isomers and/or combinations thereof

ECHA chemical group parent

229 38
4,4'-diarylazo-3,3'-dimethylbiphenyl dyes, with the exception of those mentioned 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 10
5-sec-butyl-2-(2,4- dimethylcyclohex-3- en-1-yl)-5-methyl1,3-dioxane [1], 5- sec-butyl-2-(4,6- dimethylcyclohex-3- en-1-yl)-5-methyl1,3-dioxane [2] [covering any of the individual stereoisomers of [1] and [2] or any combination thereof] (karanal group) incomplete

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

0 2
5-sec-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane [1], 5-sec-butyl-2-(4,6-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane [2] complete 02/27/23

full chemical name: 5-sec-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane [1], 5-sec-butyl-2-(4,6-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane [2]

ECHA chemical group parent

16 7
Acid mists, strong inorganic incomplete

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

0 2
Aflatoxins complete 03/08/18

Group members were obtained from IARC VOL.: 82 (2002) (p. 171)

6 4
alkali salts and alkali earth salts of thiocyanic acid, 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 4
Aluminosilicate Refractory Ceramic Fibres

Aluminosilicate Refractory Ceramic Fibres are fibres covered by index number 650-017-00-8 in Annex VI, part 3, table 3.1 of Regulation (EC) No 1272/2008 of the European Parliament and of the Council of 16 December 2008 on classification, labelling and packaging of substances and mixtures, and fulfil the three following conditions:  a) oxides of aluminium and silicon are the main components present (in the fibres) within variable concentration ranges b) fibres have a length weighted geometric mean diameter less two standard geometric errors of 6 or less micrometres (µm) c) alkaline oxide and alkali earth oxide (Na2O+K2O+CaO+MgO+BaO) content less or equal to 18% by weight.

ECHA chemical group parent

1 25
Aminoglycosides incomplete

This group has not been assigned a structural definition yet.

0 4
amylases 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.

14 2
Anabolic steroids incomplete

This group has not been assigned a structural definition yet.

0 5
Angiotensin converting enzyme (ACE) inhibitors incomplete

This group has not been assigned a structural definition yet.

0 3
antimony compounds, with the exception of the tetroxide (Sb2O4), pentoxide (Sb2O5), trisulphide (Sb2S3), pentasulphide (Sb2S5) 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.

325 25
arsenic acid and its salts 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.

113 53
Arsenic acid and its salts 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.

110 48
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
Barbiturates incomplete

This group has not been assigned a structural definition yet.

0 4
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
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-related compounds / Benzidine derivatives incomplete

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

116 1
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
bis(2-ethylhexyl) tetrabromophthalate covering any of the individual isomers and/or combinations thereof

ECHA defined chemical group parent

3 4
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
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
Boric Acid and its salts, Sodium borate, MIPA-Borate, MEA-Borate in progress 08/07/23

C2C v4

21 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.

369 53
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
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
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
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
Coal tar pitch volatiles (coal tar products) incomplete

This group has not been assigned a structural definition yet.

0 3
Cobalt-Tungsten Carbide Powders and Hard Metals incomplete

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

0 2
Conjugated estrogens incomplete

This group has not been assigned a structural definition yet.

0 5
Crude and refined coal tars complete 04/01/21

This compound group was populated from existing compound groups for the Cradle to Cradle (C2C) RSL.

48 1
Cyclic, branched or linear completely fluorinated alkanes incomplete

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

0 14
Cyclic, branched or linear completely fluorinated tertiary amines with no unsaturations incomplete

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

0 14
Cyclic, branched, or linear completely fluorinated ethers with no unsaturations incomplete

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

0 14
Dibenzanthracenes incomplete

This group has not been assigned a structural definition yet.

0 4
Diisocyanates incomplete 03/26/21

This compound group is from the C2C V4 RSL.

25 6
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
Dioctyltin dilaurate, stannane, dioctyl-, bis(coco acyloxy) derivs., and any other stannane, dioctyl-, bis(fatty acyloxy) derivs. wherein C12 is the predominant carbon number of the fatty acyloxy moiety complete 02/27/23

ECHA chemical group parent

3 5
dioctyltin dilaurate; stannane, dioctyl-, bis(coco acyloxy) derivs. (ECHA defined) complete 02/27/23

ECHA chemical group parent

2 5
Estrogens, steroidal incomplete

This group has not been assigned a structural definition yet.

0 4
ETHYLENEBISDITHIOCARBAMIC ACID, SALTS AND ESTERS 7 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 39 0
Fluoropolymers incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

269 12
fluorosilicates, 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 1
Fluorotelomer-related compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

1874 12
Halogenated diaryl alkanes incomplete 4 1
halogenated monomethyldiphenylmethanes - UN Transport of Dangerous Goods complete 04/28/23 3 1
HBCD ISOMERS (US EPA TRI PBTs) incomplete

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

5 1
Hexabromocyclododecane (HBCDD) complete 02/27/23

Hexabromocyclododecane (HBCDD) and all major diastereoisomers identified

7 17
hexachloroplatinates 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
Hexahydromethylphthalic anhydride (EHCA defined) in progress 03/01/23

ECHA chemical group parent: including cis- and trans- stereo isomeric forms and all possible combinations of the isomers

4 4
inorganic compounds of mercury with the exception of mercuric 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 found in the relevent Annex.

120 54
Lead Compounds, Soluble incomplete

This Compound Group is populated from a list provided in the National Toxicology Program's 14th Report on Carcinogens at https://ntp.niehs.nih.gov/ntp/roc/content/profiles/lead.pdf.

"Lead compounds may be divided between those compounds that are relatively soluble in water and those that are relatively insoluble in water. Compounds are considered soluble or insoluble based on the following criteria: (1)  If a solubility constant (Ksp) is available, a compound with a value greater than or equal to the Ksp for lead chloride (1 × 10–4) is considered soluble. (2) If a Ksp is not available, a compound is considered soluble if more than 2 g of the compound dissolves in 100 mL of water. (3) If no numeric solubility data are available, the compounds are considered soluble or insoluble according to the general rules of solubility. The major soluble lead compounds are lead acetate, lead acetate trihydrate, lead chloride, lead nitrate, and lead subacetate"

6 50
Medium-chain chlorinated paraffins (MCCP) complete 02/27/23

UVCB substances consisting of more than or equal to 80% linear chloroalkanes with carbon chain lengths within the range from C14 to C17

ECHA chemical group parent

4 13
methylphenylenediamines, their n- substituted derivatives and their salts 8 1
Mineral wool, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 [with alkaline oxide and alkali earth oxide content greater than 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.

0 3
monoalkyl or monoaryl or monoalkyaryl esters of methacrylic 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 0
Monoalkylamines, monoalkanolamines and their salts 18 0
n-substituted derivatives of p-phenylenediamine and their salts 4 0
Nitrate compounds (water dissociable) 0 1
Non hexavalent chromium compounds excluding Chromium III oxides 0 1
Non-arsenical insecticides (occupational exposures in spraying and application of) incomplete

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

0 2
Nonadecafluorodecanoic acid (PFDA) and its sodium and ammonium salts complete 02/27/23

ECHA chemical group parent

3 4
o-dianisidine based azo dyes; 4,4'-diarylazo-3,3'-dimethoxybiphenyl dyes with the exception of those mentioned 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.

37 12
Octamethylcyclotetrasiloxane (D4); Decamethylcyclopentasiloxane (D5); dodecamethylcyclohexasiloxane (D6) incomplete

ECHA chemical group parent

4 1
Organophosphate Ester Flame Retardants (OPE FR)

This compound group is populated from combined lists of organophosphorous flame retardants and only includes those that are organophosphate esters. This list is affiliated with Cradle to Cradle Certified® and Green Science Policy Institute.

132 5
Orthoboric acid, sodium salt (group) complete 02/27/23

ECHA chemical group parent

6 4
Other PFAA precursors and related compounds - perfluoroalkyl ones incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

315 12
Other PFAA precursors or related compounds - semifluorinated incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

747 12
Pentanol isomers with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

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

0 3
Per- and polyfluoroalkyl ether-based compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

365 12
Perfluoroalkane sulfonyl compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

641 12
Perfluoroalkyl carbonyl compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

515 12
Perfluoroalkyl phosphate compounds incomplete

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

23 12
Perfluoroheptanoic acid and its salts 04/24/23

ECHA defined chemical group

4 10
Perfluorohexanesulfonic acid and its salts (PFHxS) complete 02/27/23

ECHA chemical group parent

37 22
PFAS - OECD Comprehensive Global Database of PFASs (2018) complete

OECD's Comprehensive Global Database of PFASs

4747 13
Phenol, alkylation products (mainly in para position) with C12-rich branched alkyl chains from oligomerisation, covering any individual isomers and/ or combinations thereof (PDDP) complete 02/27/23

full name: Phenol, alkylation products (mainly in para position) with C12-rich branched alkyl chains from oligomerisation, covering any individual isomers and/ or combinations thereof (PDDP)

ECHA chemical group parent

3 8
polyacrylamides incomplete 4 0
Polychlorophenols and their sodium salts 04/13/20 9 2
POLYCYCLIC AROMATIC HYDROCARBONS (PAH) (US NIH RoC) incomplete

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

19 0
Polyhalogenated alicycles (NAS OFR subclass) complete

This compound group is populated from a National Academies of Science report "A Class Approach to Hazard Assessment of Organohalogen Flame Retardants (2019)" available at https://www.nap.edu/catalog/25412/a-class-approach-to-hazard-assessment-of-organohalogen-flame-retardants

20 12
Polyhalogenated aliphatic carboxylate (NAS OFR subclass) complete

This compound group is populated from a National Academies of Science report "A Class Approach to Hazard Assessment of Organohalogen Flame Retardants (2019)" available at https://www.nap.edu/catalog/25412/a-class-approach-to-hazard-assessment-of-organohalogen-flame-retardants

6 12
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
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 6
Radioactive Elements 11 0