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 3,3'-dichlorobenzidine incomplete

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]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 3 9
Salts of 3,3'-dimethoxybenzidine incomplete

This compound group is defined by the SMARTS string '[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])O[CH3])O[CH3])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 0 6
Salts of 4-aminobiphenyl incomplete

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]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 2 7
salts of 4,4'-bi-o-toluidine, salts of 3,3'-dimethylbenzidine, salts of o-tolidine incomplete

This compound group is defined by the SMILES string '[CH3]C1=C([CH1]=[CH1]C(=[CH1]1)C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[CH3])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 3 3
Salts of 4,4'-methylenebis(2-chloroaniline) incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=C([CH1]=C1[CH2]C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[ClD1])[ClD1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 0 7
Salts of 4,4'-oxydianiline incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=[CH1][CH1]=C1[OD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 1 4
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 13
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 5
salts of mecoprop incomplete

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

 structure 0 5
salts of nicotine incomplete

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

 structure 1 6
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 9
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 0
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 12 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
trialkylboranes incomplete

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

 structure 0 2
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 122 29
TRIBUTYLTIN ESTERS incomplete This compound group has not yet been assigned a structural definition. structure 0 29
TRIBUTYLTIN SALTS incomplete This compound group has not yet been assigned a structural definition. structure 0 29
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 7
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 12
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 2 14
Triorganotin compounds incomplete

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

 structure 194 7
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 22
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 9
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 incomplete

This compound group is defined by the SMILES 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 22 17
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 14
Antimicrobials used in food production - Biomonitoring CA incomplete

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

 fixed list 0 1
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 4
Biocidal coatings / biocidal additives (GADSL list) incomplete

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

 fixed list 391 0
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 3
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 4 12
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 1
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
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 1
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 107 11
Cyclocyloxanes - Biomonitoring CA complete

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

 fixed list 3 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 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 1
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 6
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 15
Endosulfan Isomers complete This compound group was populated from the Stockholm POPs Convention decision http://chm.pops.int/TheConvention/ThePOPs/TheNewPOPs/tabid/2511/Default.aspx fixed list 2 4
HBCDD ISOMERS (REACH LIST) complete This compound group is defined by a list in the Annex XIV of REACH ("Authorisation List") available at https://echa.europa.eu/web/guest/addressing-chemicals-of-concern/authorisation/recommendation-for-inclusion-in-the-authorisation-list/authorisation-list fixed list 8 5
Heterocyclic Amines (Selected, US NTP) incomplete

This list is populated from https://ntp.niehs.nih.gov/pubhealth/roc/listings/h/heterocyclic/summary/index.html:

2-Amino-3,4-dimethylimidazo [4,5-f]quinoline (MeIQ) - CASRN 77094-11-2
2-Amino-3,8-dimethylimidazo [4,5-f]quinoxaline (MeIQx) - CASRN 77500-04-0
2-Amino-1-methyl-6- phenylimidazo [4,5-b]pyridine (PhIP) - CASRN 105650-23-5

 fixed list 3 1
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
Hydrofluorocarbons (HFCs) 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 19 1
Hydrogen cyanide (HCN) and cyanide salts (CN salts) incomplete

This compound group is populated by the 5 CASRN listed in the US EPA IRIS review Hydrogen Cyanide and Cyanide Salts (CASRN Various) at https://cfpub.epa.gov/ncea/iris/iris_documents/documents/subst/0060.htm. This IRIS document is reference 5 in the Prop 65 listing at https://oehha.ca.gov/media/downloads/proposition-65/chemicals/032213cnisormadl.pdf

 fixed list 5 14
Iron Oxides (MAK list of 4) complete

This compound group is populated from the MAK list.

 fixed list 5 1
National Health and Nutrition Examination Survey (NHANES) Chemical List complete 07/27/20

This list was copied from https://comptox.epa.gov/dashboard/chemical_lists/NHANES2019

 fixed list 478 0
Nickel Compounds, Soluble (MAK list) complete

This compound group has been populated using subgroups listed by MAK Commission of Germany.

 fixed list 11 26
Non-halogenated aromatic phosphates - Biomonitoring CA incomplete

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

 fixed list 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 29
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 26
ortho-Phthalates - Biomonitoring CA incomplete

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

 fixed list 34 1
Ozone Depleting Chemicals (ODCs) 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 209 2
p,p´-Bisphenols - Biomonitoring CA incomplete

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

 fixed list 0 1
PBDEs in Commercial Octabromodiphenyl Ether incomplete This compound group is defined by a list in the Stockholm Convention, available at http://chm.pops.int/TheConvention/ThePOPs/TheNewPOPs/tabid/2511/Default.aspx fixed list 4 24
PBDEs In Commercial Pentabromodiphenyl Ether incomplete This compound group has not yet been assigned a structural definition. fixed list 13 24
Pentanol isomers (MAK list) complete

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

 fixed list 9 4
Perfluoroalkyl and polyfluoroalkyl substances (PFASs) - Biomonitoring CA incomplete

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

 fixed list 14 12
Perfluorocarbons (PFCs) 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 9 1
Perfluorooctane Sulfonates (PFOS) and PFOS salts 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 29 2
POLYCYCLIC AROMATIC COMPOUNDS (OSHA EXCLUSIONS) complete This compound group is defined by a list in the US EPA's Toxics Release Inventory (TRI) Basis of OSHA Carcinogens document, available at https://www.epa.gov/toxics-release-inventory-tri-program/tri-basis-osha-carcinogens. fixed list 24 4
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 4
Polycyclic synthetic musks - Biomonitoring CA incomplete

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

 fixed list 0 1
Polyhalogenated aliphatic chains (NAS OFR subclass) complete 05/21/19

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

 fixed list 13 7
Polyhalogenated benzene alicycles (NAS OFR subclass) complete 05/21/19

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

 fixed list 4 7
Polyhalogenated benzene aliphatics and functionalized (NAS OFR subclass) complete 05/21/19

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

 fixed list 21 7
Polyhalogenated benzenes (NAS OFR subclass) complete 05/21/19

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

 fixed list 20 7
Polyhalogenated bisphenol aliphatics and functionalized (NAS OFR subclass) complete 05/21/19

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

 fixed list 39 7
Polyhalogenated carbocycles (NAS OFR subclass) complete 05/21/19

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

 fixed list 35 7
Polyhalogenated diphenyl ethers (NAS OFR subclass) complete 05/21/19

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

 fixed list 19 7
Polyhalogenated organophosphates (NAS OFR subclass) complete 05/21/19

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

 fixed list 33 7
Polyhalogenated phenol derivatives (NAS OFR subclass) complete 05/21/19

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

 fixed list 10 7
Polyhalogenated phenol-aliphatic ethers (NAS OFR subclass) complete 05/21/19

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

 fixed list 12 7
Polyhalogenated phthalates/benzoates/imides (NAS OFR subclass) complete 05/21/19

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

 fixed list 21 7
Polyhalogenated triazines (NAS OFR subclass) complete 05/21/19

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

 fixed list 7 7
Pyrethroid pesticides - Biomonitoring CA incomplete

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

 fixed list 0 1
QUINOLINE STRONG ACID SALTS complete 07/09/19

Strong acid salts are listed at https://comptox.epa.gov/dashboard/dsstoxdb/mixture_search?cid=1798

 fixed list 6 2
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
Synthetic hormones used in food production - Biomonitoring CA incomplete

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

 fixed list 0 1
TAMOXIFEN SALTS complete 07/08/19

The citrate salt appears to be the only commonly available salt

 fixed list 2 2
Tetramethyl acetyloctahydronaphthalenes - Biomonitoring CA incomplete

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

 fixed list 0 1
US CDC National Report on Human Exposure to Environmental Chemicals List incomplete 07/27/20

CASRN were manually assigned based on the chemical list at https://www.cdc.gov/exposurereport/pdf/Report_Chemical_List-508.pdf

The reports are available at https://www.cdc.gov/exposurereport/index.html

Executive summary: https://www.cdc.gov/exposurereport/pdf/FourthReport_ExecutiveSummary.pdf

Spreadsheet indicating which chemicals have not been assigned CASRN / included: https://docs.google.com/spreadsheets/d/1cUDY8uAy7lUdYpJ4iGw7bC2sVq23k1A9BhEEHaPqLSw/edit#gid=575529260

 fixed list 920 0
Amylases incomplete This compound group has not yet been assigned a structural definition. functional use 23 1