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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
Nitrocresols and their alkali metal salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
nitrotoluidines incomplete

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

structure 1 0
Nitroxoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Noradrenaline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Noscapine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
O-PHENYLENEDIAMINE SALTS in progress

This compound group is defined by the SMILES string '[CH]1=[CH][CH]=[C]([C](=[CH]1)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 2 3
Octamoxin and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Octamylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Octodrine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
ORGANOPHOSPHOROUS COMPOUNDS complete 09/13/18

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

structure 3174 1
Oxanamide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Oxpheneridine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
p-Phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 2
Parethoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Pemoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Pentachlorophenol salts and esters complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[OD1] plus C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O]C(C)=O". The setting "Remove any explicit hydrogens before searching" was deselected from each substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 118 13
Perchlorates incomplete

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

structure 25 1
Perfluorobutane sulfonic acid (PFBS) and its salts incomplete

This compound group has not yet been formally defined.

structure 12 11
Perfluorooctane sulfonates (PFOS) complete

This compound group is defined by the SMILES/SMARTS string "C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F" 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 41 34
Perfluorooctane sulfonyls incomplete

Compounds that contain one of the following groups: C8F17SO2-, C8F17SO3- or C8F17SO2N-.

structure 1 18
PERFLUOROOCTANOATE (PFOA, C-8) SALTS incomplete

Salts of perfluorooctanoic acid (PFOA).

structure 2 25
Phenmetrazine, its derivatives and salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Phenothiazine and its compounds incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Phenyl arsenic compounds in progress

This compound group is defined by the SMILES string '[As][CH]1=[CH][CH]=C([CH]=[CH]1)'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 40
Phenyltin compounds in progress This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 234 17
PHTHALATES (orthophthalates) complete

This compound group is defined by a substructure search of PubChem using the SMILES string 'COC(=O)c1[cH][cH][cH][cH]c1C(=O)OC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 639 12
Pipazetate and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Pipradrol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
polyethlyenepolyamines incomplete

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

structure 1 0
POLYISOCYANATE COMPOUNDS complete 07/24/17

This compound group is defined by the SMARTS string ([NX2:2]=[C:1]=[OX1:3].[NX2:2]=[C:1]=[OX1:3]), subtracting any compounds whose name contains "polymer". This SMARTS search unfortunately captures polymers made from isocyanates, because their structures are often represented by individual monomers. For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification.

structure 575 3
Procainamide, its salts and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
salts of 2,4-D incomplete

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

structure 3 6
salts of 2,4-DB incomplete

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

structure 1 4
Salts of 3,3'-dichlorobenzidine complete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[ClD1])[ClD1])[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 9 13
Salts of 3,3'-dimethoxybenzidine complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])O[CH3])O[CH3])[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 5 10
Salts of 4-aminobiphenyl complete

This compound group is defined by the SMILES string '[CH1]1=[CH1][CH1]=C([CH1]=[CH1]1)C2=[CH1][CH1]=C([CH1]=[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 6 13
salts of 4,4'-bi-o-toluidine, salts of 3,3'-dimethylbenzidine, salts of o-tolidine incomplete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH3]C1=C([CH1]=[CH1]C(=[CH1]1)C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[CH3])[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 9 7
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 14
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 6
Salts of aniline in progress

This compound group is defined by the SMILES string '[CH]1=[CH][CH]=C([CH]=[CH]1)[NH2]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 5 15
salts of ephedrine incomplete

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

structure 1 2
salts of fenoprop, salts of 2-(2,4,5-trichlorophenoxy)propionic acid incomplete

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

structure 0 6
salts of mecoprop incomplete

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

structure 0 6
salts of nicotine incomplete

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

structure 1 7
salts of papaverine incomplete

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

structure 0 1
salts of strychnine incomplete

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

structure 1 11
salts of thiocyanic acid incomplete

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

structure 1 0
Sparteine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Strophantines, their aglucones and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tefazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Terephthalates incomplete

Terephthalates whose toxicology studies we have reviewed to date don't share the hazards that are common to studied orthophthalates. This is thought to be due to the fact that terephthalates are unlikely to break down to a toxic monoester. Orthophthalates are capable of breaking down to a toxic monoester. 

structure 16 0
Tetrabenazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tetracain and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
tetrachloroplatinates incomplete

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

structure 1 1
Tetrahydrozoline and its salts, Tetryzoline incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Thalidomide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Thiourea and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Thyropropic acid and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Toluene Diisocyanate (TDI) Compounds incomplete

This compound group is defined by the SMILES string 'CC1=C(C=C(C=C1))N=C=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

The MAK list populates this group with the following three compounds (none of the CASRN are valid)

Toluene‐2,4‐diisocyanate [584‐84‐9], Toluene‐2,6‐diisocyanate [91‐08‐7], mixture [26471‐62‐5]

structure 9 8
Toxic Metals structure 10568 0
trialkylboranes incomplete

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

structure 0 3
Triamterene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tributyltin compounds in progress

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

structure 123 38
TRIBUTYLTIN ESTERS incomplete This compound group has not yet been assigned a structural definition. structure 0 38
TRIBUTYLTIN SALTS incomplete This compound group has not yet been assigned a structural definition. structure 0 38
triethyltin compounds in progress

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

structure 1 15
trimethyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][Sn]([CH3])([CH3])'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 20
Trioctyltin compounds in progress

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

structure 121 23
Triorganotin compounds incomplete

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

structure 194 15
TRIPHENYLTIN COMPOUNDS in progress

This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 6 32
tripropyltin compounds in progress

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

structure 1 17
Tuaminoheptane, its isomers and salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Xylometazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Yohimbine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 23
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
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
Additive Phosphorous Flame Retardants - Apple RSL complete

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

fixed list 67 1
Adhesive monomers Group I - Apple RSL complete

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

fixed list 12 1
Adhesive monomers Group II - Apple RSL complete fixed list 21 1
alpha-Chlorinated toluenes complete

From IARC: mixture of Benzoyl chloride [98-88-4], Benzyl chloride [100-44-7], Benzyl dichloride [98-87-3], and Benzyl trichloride [98-07-7]

fixed list 4 3
Antimicrobials used in food production - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

fixed list 0 3
ARISTOLOCHIC ACIDS complete 07/09/19

Aristolochic Acid I and II are the most common.

https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7179

fixed list 3 7
Azo Dyes, Arylamines, and Anilines - Apple RSS complete

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

fixed list 24 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 273 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 451 2
Bisphenol Chemicals - Apple RSL complete

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

fixed list 18 1
Brominated Organic Solvents - Apple RSL complete

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

fixed list 7 2
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
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
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 (SCCP and MCCP) - Apple RSS complete

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

fixed list 5 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 7
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 0
Compounds Potentially Degrading to PFOS incomplete

List extracted from Annex 1 of 

Dossier prepared in support for a nomination of PFOS to the UN-ECE LRTAP Protocol and the Stockholm Convention

The dossier is prepared by the Swedish Chemicals Inspectorate (KemI) and the Swedish EPA, Sweden August 2004

fixed list 106 15
Cyclocyloxanes - Biomonitoring CA complete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

fixed list 4 1
Di- and triether of alkanediols and -triols (C3-C8, linear and branched) with epichlorohydrin (content of free epichlorohydrin < 20 ppm, not characterized as H351 or H350) complete 06/17/19 fixed list 16 0
Dicresyl phosphates - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

fixed list 0 1
Diglycidyl ethers of p,p´-bisphenols - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

fixed list 0 2