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
Fatty acid dialkylamides and dialkanolamides 2 0
methylphenylenediamines, their n- substituted derivatives and their salts 6 0
Monoalkylamines, monoalkanolamines and their salts 18 0
n-substituted derivatives of p-phenylenediamine and their salts 4 0
Polychlorophenols and their sodium salts 04/13/20 6 2
sunscreens 9 0
Thioglycolic acid and its salts

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

4 0
thioglycolic acid esters

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

1 0
trialkylamines, trialkanolamines and their salts 6 0
water soluble zinc salts 7 0
1-Heptanesulfonamide, decafluorinated compounds (CA SCP list) complete

This compound group is populated from the CA Safer Consumer Products list.

fixed list 10 10
2,4,5-TRIMETHYLANILINE STRONG ACID SALTS complete

The only strong acid salt found was the HCl salt.

other 2 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 2
Aflatoxins complete 03/08/18

Group members were obtained from IARC VOL.: 82 (2002) (p. 171)

6 3
Alkylphenols and related compounds complete 07/28/17

This group is populated by more specific groups of alkylphenols and alkylphenol ethoxylates.

other 210 1
Antimony Compounds complete 06/06/18

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

element 900 16
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 16
ARISTOLOCHIC ACIDS complete 07/09/19

Aristolochic Acid I and II are the most common.

https://toxnet.nlm.nih.gov/cgi-bin/sis/search/a?dbs+hsdb:@term+@DOCNO+7179

fixed list 3 3
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 95 39
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 1567 29
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 3 39
Asbestos Fibers complete 06/04/18

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

other 8 12
Azocolourants and Azodyes complete 10/16/20

This compound group is populated from multiple sources, including the AZODYES chemical list at https://comptox.epa.gov/dashboard/chemical_lists/AZODYES.

functional use 322 1
Barium compounds, soluble complete 03/09/20

This compound group is populated from a list of soluble Barium compounds in https://www.atsdr.cdc.gov/toxprofiles/tp24-c4.pdf.

other 11 5
Barium Salts complete 08/03/18

This compound group is defined by the SMILES string '[BaD0]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

548 0
Bisphenol A (BPA)-based chemicals and polymers complete

This compound group is a curated selection of compounds in the Pharos database whose names include Bisphenol A.

148 0
Cerium Compounds complete 07/31/18

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

element 349 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
Chlorotoluenes complete 05/01/17

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

other 15 1
CHROMIUM (III) COMPOUNDS complete 11/17/17 This compound group is defined by the SMILES string '[Cr+3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 367 3
CHROMIUM (VI) COMPOUNDS complete 11/17/17 This compound group is defined by the SMILES string '[Cr+6]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 86 34
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
Cresol isomers complete This compound group has not yet been assigned a structural definition. other 4 1
CYANIDE COMPOUNDS complete

This compound group includes both commercially relevant compounds such as Hydrogen Cyanide, Sodium Cyanide, Potassium Cyanide, and Calcium Cyanide, as well as cyanide salts that are less common. 

structure 26 7
Cyclocyloxanes - Biomonitoring CA complete

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

fixed list 3 0
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
Di-isodecyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 4 1
Di-n-Octyl Phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 1
Dibutyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 1
Dichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 5 3
Dichloroethylenes complete This compound group has not yet been assigned a structural definition. other 6 1
dichloropropanes complete This compound group has not yet been assigned a structural definition. other 17 1
Dicyclohexyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 1 1
Diethyl hexyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 4 1
Dimethylarsenic acids complete

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

0 32
Dimethyltin derivatives complete 07/26/18

This compound group is defined by the SMILES string '[CH3][Sn]([CH3])', then subtracting compounds with 3+ methyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 276 9
Diphenyltin derivatives complete 07/26/18

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

structure 153 11
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
Fatty alcohols, saturated, with even-numbered C-chain, number of C-atoms >=16, with terminating OH-group complete 38 1
Formaldehyde compounds and polymers complete 09/11/18

This compound group was populated by searching ChemIDplus for all compounds whose name contained "formaldehyde". Additionally, it contains the compounds in its subgroups. 

other 775 2
Formaldehyde Donors complete 05/29/20

This compound group is populated from a list of chemicals in an ECHA Investigation Report - Formaldehyde and Formaldehyde Releasers as well as manual searches. Report downloaded from https://echa.europa.eu/documents/10162/13641/annex_xv_report_formaldehyde_en.pdf/58be2f0a-7ca7-264d-a594-da5051a1c74b

functional use 54 0
Germanium Compounds complete 08/09/18

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

element 1206 1
Halogenated Solvents complete 05/17/17

Includes chemicals from https://www.portlandoregon.gov/water/article/28482

functional use 77 1
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
Inorganic Ammonium Salts complete 08/01/18

This compound group is defined by the SMILES string '[NH4] subtracting [NH4].C'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 238 2
Inorganic cyanide compounds complete 03/12/20

This compound group was manually populated with inorganic cyanide compounds. It is based on an entry in Korea's GHS.

other 20 12
Ioxynil salts complete 07/30/18

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

other 11 2
Iron Oxides (MAK list of 4) complete

This compound group is populated from the MAK list.

fixed list 5 1
ISOCYANATES complete 07/19/17

This compound group is defined by the SMARTS string "[NX2:2]=[C:1]=[OX1:3]". For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification.

structure 2929 2
Manganese Compounds complete 08/09/18

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

element 613 3
Molybdenum Compounds complete 08/09/18

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

element 369 3
Monohalomethanes complete

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

other 4 2
Monomethyltin derivatives complete 07/26/18

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

structure 95 9
Monophenyltin derivatives complete 07/26/18

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

structure 70 11
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 439 0
Nickel Compounds, Soluble (MAK list) complete

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

fixed list 10 24
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 3109 1
Pentanol isomers (MAK list) complete

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

fixed list 9 4
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 628 10
POLYBROMINATED BIPHENYLS (PBBs) complete

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

other 54 28
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 HYDROCARBONS (PAH) complete

This list is drawn from:

other 71 12
Polyhalogenated alicycles (NAS OFR subclass) complete

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

17 5
Polyhalogenated aliphatic carboxylate (NAS OFR subclass) complete

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

4 5
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 5
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 5
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 5
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 5
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 11 5
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 5
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 5
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 5
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 5
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 5
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 5
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 5
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 568 3
QUATERNARY AMMONIUM COMPOUNDS complete 07/09/19

This compound group was populated from a manual search of the Pharos database. 

other 120 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
salts of 4,4'-carbonimidoylbis[N,N-dimethylaniline] complete

The IARC monograph Auramine and Auramine Production in volume 99 lists the following commercially relevant salts: sulfate, nitrate, nitrite, acetates, propionates, bromides, iodides, salts of alkyl-, aralkyl-, or arylsulfonic acids, thiocyanates, and phosphates. CASRN were found for sulfate, nitrate and acetate.

https://monographs.iarc.fr/wp-content/uploads/2018/06/mono99-9.pdf

other 4 5
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 3188 5
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
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 4 4
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 8
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 218 0
Trichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 4 3
Vanadium and compounds, unless water solubility < 4 g Vanadium/l complete 5 0
Vinyl halides complete

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

other 4 2
ALUMINUM COMPOUNDS in progress

This compound group is populated from some of the aluminum compounds in Pharos. The AOEC listing is applied to the specific chemicals listed in their database rather than the entire group.

element 84 2