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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
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 0
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 4
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 14
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 3
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 6 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 2 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 27 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 440 0
Nickel Compounds, Soluble (MAK list) complete

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

fixed list 11 25
Non-halogenated aromatic phosphates - Biomonitoring CA incomplete

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

fixed list 0 0
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 13 24
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 6 22
ortho-Phthalates - Biomonitoring CA incomplete

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

fixed list 32 0
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 182 1
p,p´-Bisphenols - Biomonitoring CA incomplete

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

fixed list 0 0
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 22
PBDEs In Commercial Pentabromodiphenyl Ether incomplete This compound group has not yet been assigned a structural definition. fixed list 7 22
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 6
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 18 1
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 21 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 26 4
Polycyclic synthetic musks - Biomonitoring CA incomplete

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

fixed list 0 0
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 6
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 6
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 20 6
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 19 6
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 12 6
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 15 6
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 13 6
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 22 6
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 7 6
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 9 6
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 11 6
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 6 6
Pyrethroid pesticides - Biomonitoring CA incomplete

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

fixed list 0 0
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 0
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 0
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 746 0
(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 1
(R)-1-(2-Piperidyl)acetone incomplete This compound group has not yet been assigned a structural definition. structure 1 1
1-Methoxy-2,4-diaminobenzene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 6 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
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
2-Methylheptylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2,4-Diaminophenylethanol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 7
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 593 1
4-Ethoxy-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-Methyl-m-phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 1
Acetylcholine and its salts, (2-Acetoxyethyl)trimethylammonium hydroxide incomplete This compound group has not yet been assigned a structural definition. structure 1 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 434 3
alkali salts and alkali earth salts of thiocyanic acid incomplete

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

structure 1 0
Alkylpyrrolidones incomplete

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

structure 7 0
Alloclamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Aluminium zirconium chloride hydroxide glycine complexes incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Amitriptyline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Amylocaine and its salts incomplete

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

structure 1 1
Antimony Compounds, Organic complete 06/06/18

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

structure 239 20
Apomorphine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Arsenic Acid Salts complete 08/15/16

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

structure 96 43
ARSENIC COMPOUNDS, ORGANIC complete 08/15/16 This compound group is defined by the SMILES string 'C[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 1566 33
Azacyclonol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Bendroflumethiazide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Benzatropine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
BENZIDINE SALTS in progress

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

structure 39 8
Betoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Biphenamine and its salts, 2-Diethylaminoethyl 3-hydroxy-4-phenylbenzoate incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Brominated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[Br]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 875 0
Bromoxynil salts incomplete

This compound group is defined by the SMILES string 'C1=C(C=C(C(=C1Br)O)Br)C#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 2
Brompheniramine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butanilicaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butopiprine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 165 8
Caramiphen and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Cephaeline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Chloramine T and related compounds, Tosylchloramide sodium (INN) incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Chlorinated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[Cl]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 3650 0
Chlormethine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
chloronitroanilines incomplete

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

structure 1 0
Chloroplatinates incomplete

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

structure 5 1
Chlorprothixene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Choline salts and their esters incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Cinchocaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Cinchophen, its salts, derivatives and salts of these derivatives incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Cobalt nickel compounds incomplete This compound group has not yet been assigned a structural definition. structure 4 1
Colchicine, its salts and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Colchicoside and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Colouring agent CI 12075 incomplete This compound group has not yet been assigned a structural definition. structure 1 1