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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
Additive Phosphorous Flame Retardants - Apple RSL complete

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

fixed list 67 1
ACRYLATES complete 08/14/19

This compound group is defined by the SMILES/SMARTS string 'OC(=O)[CD2]=[CD1]' and limited to compounds with a molecular weight < 200 Da. The molecular weight cutoff is arbitrary, but is intended to capture the bulk of the compounds with potential to be used commercially / as monomers without including an overwhelming number of compounds. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 435 3
Acids generated from chromium trioxide and their oligomers incomplete This compound group has not yet been assigned a structural definition. other 10 13
Acid mists, strong inorganic incomplete

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

0 3
ACID ANHYDRIDES incomplete This compound group is defined by the SMILES string 'C1~CC(=O)OC1=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 8 2
Acetylcholine and its salts, (2-Acetoxyethyl)trimethylammonium hydroxide incomplete This compound group has not yet been assigned a structural definition. structure 1 1
9,10-Anthracenedione, and related compounds incomplete

This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 504 0
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 9
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
4,4'-Methylenedianiline, 4,4'-Diaminodiphenylmethane (MDA) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC=C1CC2=CC=C(C=C2)N)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 0
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 12
4-NONYLPHENOLS (linear and branched) incomplete This compound group has not yet been assigned a structural definition. other 17 33
4-Nonylphenol, branched and linear, ethoxylated substances incomplete

This compound group was populated from reports provided by the US EPA, Canadian government, and ECHA, as well as searches for 'nonylphenol' in the ECHA C&L Inventory and in PubChem.

https://www.canada.ca/en/environment-climate-change/services/national-pollutant-release-inventory/report/sector-specific-tools-calculate-emissions/list-nonylphenol-ethoxylates.html

https://www.epa.gov/toxics-release-inventory-tri-program/addition-npes-category-tri-list-proposed-rule

http://echa.europa.eu/documents/10162/f24cf2d8-11d5-4495-9e18-065b34e94e0b

https://echa.europa.eu/information-on-chemicals/cl-inventory-database

https://pubchem.ncbi.nlm.nih.gov/

 

other 248 19
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 40
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 34
4-Methyl-m-phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4-Methoxy-m-phenylenediamine and its sulfate salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4-heptylphenol, branched and linear complete 02/27/23

substances with a linear and/or branched alkyl chain with a carbon number of 7 covalently bound predominantly in position 4 to phenol, covering also UVCB- and well-defined substances which include any of the individual isomers or a combination thereof

ECHA chemical group parent

other 25 7
4-Ethoxy-m-phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 9
3,3'-DIMETHYLBENZIDINE-BASED DYES incomplete

This compound group was populated from a National Toxicology Program "FINAL Report on Carcinogens Background Document for Dyes Metabolized to 3,3′-Dimethylbenzidine" at https://ntp.niehs.nih.gov/ntp/newhomeroc/roc10/dmb_no_appendices_508.pdf.

other 9 7
3,3'-DIMETHOXYBENZIDINE-BASED DYES incomplete

This compound group was populated from a National Toxicology Program "FINAL Report on Carcinogens Background Document for Dyes Metabolized to 3,3′-Dimethylbenzidine" at https://ntp.niehs.nih.gov/ntp/newhomeroc/roc10/dmob_no_appendices_508.pdf.

other 7 8
3-Pyridinecarbonitrile (and related compounds) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CN=C1)C#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 115 0
2,7-Naphthalenedisulfonic acids (and salts of) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 601 0
2,4,5-TRIMETHYLANILINE STRONG ACID SALTS complete

The only strong acid salt found was the HCl salt.

other 2 2
2,4,5-T salts and esters incomplete

This compound group is defined by the SMILES string 'C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 5 8
2,4-Dichlorophenoxy-acetic acid salts and esters incomplete This compound group is defined by the SMILES string 'C1=CC(=C(C=C1Cl)Cl)OCC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 0 0
2,4-Dichloro-6-nitrophenol, salts incomplete

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

other 0 2
2,4-Diaminophenylethanol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 6
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 5
2-naphthylamine salts complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH1]2=[CH1][CH1]=C1[CH1]=C([CH1]=[CH1]C1=[CH1]2)[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 8 12
2-Naphthalenol (and compounds) incomplete

This compound group is defined by the SMILES string 'C1=CC=C2C=C(C=CC2=C1)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 156 0
2-Naphthalenecarboxamide derivatives incomplete

This compound group is defined by the SMILES string 'C1=CC=C2C=C(C=CC2=C1)C(=O)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 268 0
2-Methylheptylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2-Hydrazinoethanol, salts incomplete

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

other 0 2
2-ethylhexanoic acid and its salts, with the exception of those specified elsewhere in this Annex complete 05/22/23

ECHA defined chemical group

fixed list 10 5
2-(4-tert-butylbenzyl)propionaldehyde and its individual stereoisomers complete 02/27/23

ECHA chemical group parent

2 6
2-(4-Allyl-2-methoxyphenoxy)-N,N-diethylacetamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
11-α-Hydroxypregn-4-ene-3,20-dione and its esters incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 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 8
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 7
1-Octanesulfonamide, heptadecafluorinated compounds and salts incomplete

This compound group is defined by the SMILES string 'C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 13 0
1-Methoxy-2,4-diaminobenzene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
1-Heptanesulfonamide, decafluorinated compounds (CA SCP list) complete

This compound group is populated from the CA Safer Consumer Products list at https://dtsc.ca.gov/scp/.

fixed list 10 17
(R)-1-(2-Piperidyl)acetone incomplete This compound group has not yet been assigned a structural definition. structure 1 1
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanetriol and any of its mono-, di- or tri-O-(alkyl) derivatives incomplete

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

structure 0 4
(±)-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 7