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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
Salts of 4,4'-methylenebis(2-chloroaniline) complete

This compound group is defined by the SMILES/SMARTS string "[C;D2]1=[C;D2]C(=C([C;D2]=C1[C;D2]C2=[C;D2]C(=C([C;D2]=[C;D2]2)[N;D1])[Cl;D1])[Cl;D1])[N;D1]" and populated from a substructure search of PubChem. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 4 12
Salts of 4,4'-oxydianiline complete

This compound group is defined and populated from ECHA's Substance Infocard for Salts of 4,4'-dianiline https://echa.europa.eu/substance-information/-/substanceinfo/100.239.146

fixed list 1 7
salts of 4,4'-thiodianiline complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH1]1=[CH1]C(=[CH1][CH1]=C1[SD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]". The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 2 5
salts of aniline - ECHA chemical group complete 05/26/23 fixed list 11 13
salts of hydrazine - ECHA complete 05/26/23

ECHA defined chemical group

fixed list 33 19
SELENIUM COMPOUNDS complete 08/15/16 This compound group is defined by the SMILES string '[Se]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 3204 10
Sesquiterpene lactones (MAK list) complete

This compound group is populated from the List of Substances with MAK & BAT Values & Categories at http://onlinelibrary.wiley.com/store/10.1002/9783527812127.oth/asset/oth.pdf?v=1&t=jasibday&s=5ca2bde2067c57e83f4b040bd5cd056eda4714b7

fixed list 16 1
skin sensitising substances - Apple RSS complete

Populated from "Table 3 : Number of substances with a harmonised classification as skin sensitisers or with skin sensitising concern (included in list of concern) including biocidal substances" in Annex B.1.1. Name and other identifiers of the substance(s) of ANNEX XV RESTRICTION REPORT PROPOSAL FOR: skin sensitising substances.

Includes CLP Skin sensitiser 1,1A, 1B and 24 Substances without an harmonised classification but of skin sensitising concern

fixed list 1580 1
TAMOXIFEN SALTS complete 07/08/19

The citrate salt appears to be the only commonly available salt

fixed list 2 2
Tetrachlorobenzenes complete This compound group has not yet been assigned a structural definition. other 5 7
Tetraoctyltin compounds complete

This compound group is defined by the SMILES string '[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]', then subtracting compounds with 2+ octyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

0 15
Thallium Compounds complete 07/30/18

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

element 216 3
Trichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 4 6
tris(branched and linear 4-nonylphenyl) phosphite [with ≥ 0.1% w/w of branched and linear 4-nonylphenol] complete 02/27/23

ECHA chemical group parent

9 6
Vanadium and compounds, unless water solubility < 4 g Vanadium/l complete 6 1
Vinyl halides complete

This compound group is composed of four chemicals so no substructure search is needed to populate it

other 4 2
Zinc chromates complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[O-][Cr](=O)(=O)[O-].[Zn+2]". For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 27 20
zinc chromates including zinc potassium chromate - ECHA complete 05/26/23

ECHA defined chemical group

fixed list 12 5
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
bis(2-ethylhexyl) tetrabromophthalate covering any of the individual isomers and/or combinations thereof

ECHA defined chemical group parent

3 4
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
Diisocyanates (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 24 7
Dioxin and Dioxin-like Compounds (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 17 19
ETHYLENEBISDITHIOCARBAMIC ACID, SALTS AND ESTERS 7 1
Fatty acid dialkylamides and dialkanolamides 2 0
Hexabromocyclodecane (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 4 2
methylphenylenediamines, their n- substituted derivatives and their salts 8 1
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
Nonphenol Ethoxylates (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 205 35
Nonphenols (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 9 30
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
Perfluoroheptanoic acid and its salts 04/24/23

ECHA defined chemical group

4 10
Polychlorophenols and their sodium salts 04/13/20 9 2
Polycyclic Aromatic Compounds (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 31 7
Radioactive Elements 11 0
Silver Compounds 1 1
sunscreens 9 0
Synthetic mineral fiber (except for RCF) 2 4
Thioglycolic acid and its salts

CASRN taken from https://ntp.niehs.nih.gov/ntp/htdocs/chem_background/exsumpdf/sodiumthioglycolate_508.pdf

4 1
thioglycolic acid esters

CASRN taken from https://ntp.niehs.nih.gov/ntp/htdocs/chem_background/exsumpdf/sodiumthioglycolate_508.pdf

1 0
Toxic Metals structure 10566 0
trialkylamines, trialkanolamines and their salts 6 0
Vanadium Compounds 254 1
water soluble zinc salts 7 0
Zirconia Aluminosilicate Refractory Ceramic Fibres

Zirconia 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, silicon and zirconium 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

2 19