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
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 800 1
Aflatoxins complete 03/08/18

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

10 3
Alkylphenols and related compounds complete 07/28/17

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

other 617 0
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 1065 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 248 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 5 4
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 124 38
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 1588 28
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 8 37
Asbestos Fibers complete 06/04/18

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

other 12 12
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.

771 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.

586 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 404 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 17 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 552 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 144 35
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 38 1
Cresol isomers complete This compound group has not yet been assigned a structural definition. other 10 1
Cyclocyloxanes - Biomonitoring CA complete

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

fixed list 7 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 31 1
Di-isodecyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 7 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 8 1
dichloropropanes complete This compound group has not yet been assigned a structural definition. other 33 1
Dicyclohexyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 3 1
Diethyl hexyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 12 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 31
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 285 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 9 3
Fatty alcohols, saturated, with even-numbered C-chain, number of C-atoms >=16, with terminating OH-group complete 81 1
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 1246 1
Halogenated Solvents complete 05/17/17

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

functional use 102 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 8 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 455 2
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 67 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 3158 1
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 799 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 551 3
Monohalomethanes complete

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

other 15 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 96 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
Nickel Compounds, Soluble (MAK list) complete

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

fixed list 27 23
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 3313 1
Pentanol isomers (MAK list) complete

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

fixed list 14 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 721 9
POLYBROMINATED BIPHENYLS (PBBs) complete

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

other 56 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 24 4
POLYCYCLIC AROMATIC HYDROCARBONS (PAH) complete

This list is drawn from:

other 97 11
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

20 4
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

6 4
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 42 4
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 4
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 22 4
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 4
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 42 4
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 40 4
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 4
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 37 4
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 4
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 14 4
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 4
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 4
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 764 4
QUATERNARY AMMONIUM COMPOUNDS complete 07/09/19

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

other 252 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 8 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 6 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 3279 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 26 1
TAMOXIFEN SALTS complete 07/08/19

The citrate salt appears to be the only commonly available salt

fixed list 3 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 264 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 12 0
Vinyl halides complete

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

other 6 2
ALUMINUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Al]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 307 3
Antimony compounds, inorganic in progress This compound group is defined by the SMILES string '[Sb]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 355 22
ARSENIC COMPOUNDS in progress This compound group is defined by the SMILES string '[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 2058 27
ARSENIC COMPOUNDS, INORGANIC in progress This compound group is defined by the SMILES string '[As]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 442 35
Arsenous acid salts in progress

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

other 5 35
BARIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Ba]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 95 5
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 61 8
BERYLLIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Be]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 163 11
Beryllium inorganic compounds in progress This compound group is defined by the SMILES string '[Be]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 0 2
Bisphenols in GSPI's 6 Classes in progress 11/08/19 43 1
Bitumens in progress

This compound group is defined based on IARC Monograph 103 at https://monographs.iarc.fr/wp-content/uploads/2018/06/mono103.pdf.

"This monograph concerns only bitumens produced by petroleum refining and not naturally ocurring bitumens. Thus the term "bitumens", as used in this volume, refers to the products derived from residues resulting from vacuum distillation of selected petroleum crude oils."

84 4
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 211 8
CADMIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Cd]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 417 33
Cadmium compounds, inorganic in progress This compound group is defined by the SMILES string '[Cd]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 195 36
COBALT COMPOUNDS in progress This compound group is defined by the SMILES string '[Co]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 676 19
DIBENZOFURAN COMPOUNDS in progress This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C3=CC=CC=C3O2'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 21 0
Dibutyltin compounds in progress

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

structure 83 12
Dinitro-ortho-cresol (DNOC), salts in progress

This compound group is defined by the SMILES string '[CH3]C1=[CH]C(=[CH]C(=C1[OH])[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 10