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
Volatile Methylated Siloxanes (VMS) incomplete

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

other 8 2
VOLATILE ORGANIC COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 1 0
Warfarin, salts incomplete

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

other 1 5
water soluble zinc salts 7 0
XYLENE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 16 2
Xylidine isomers incomplete

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

other 9 1
Xylidines with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

other 6 6
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 Alloys incomplete

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

other 0 0
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 18
ZINC COMPOUNDS in progress

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

element 87 8
Zirconium Compounds in progress

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

11 2
Zirconium, insoluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 4
Zirconium, soluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 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 126 44
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 34
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 3202 8
Chlorotoluenes complete 05/01/17

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

other 15 4
Halogenated Solvents complete 05/17/17

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

functional use 87 4
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 2936 2
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
Alkylphenols and related compounds complete 07/28/17

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

other 568 1
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
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 373 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 152 37
Aflatoxins complete 03/08/18

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

6 3
Asbestos Fibers complete 06/04/18

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

other 12 12
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 954 20
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
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
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
Ioxynil salts complete 07/30/18

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

other 11 2
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 3
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
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 244 2
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.

555 1
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 8 44
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
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 614 4
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 375 4
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 1161 2
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 3131 1
Halogenated Flame Retardants (HFRs) incomplete 05/01/19

This compound group is populated by its subgroups, including 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

functional use 382 6
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 21 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 20 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 39 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 35 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 19 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 33 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 10 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 12 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 21 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 7 6
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
TAMOXIFEN SALTS complete 07/08/19

The citrate salt appears to be the only commonly available salt

fixed list 2 2
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
QUATERNARY AMMONIUM COMPOUNDS complete 07/09/19

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

other 120 2
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
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
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 6
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 21 13
Polychlorophenols and their sodium salts 04/13/20 9 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 186 0
Oxazolidine formaldehyde releasers in progress 06/03/20

This compound group was populated by a manual search.

functional use 4 0
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 472 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 914 0
inorganic sulfites and bisulfites incomplete 09/01/20 structure 7 0
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
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 21 1
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
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 210 1
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 1
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 344 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 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 15
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
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 25
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 23
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
Diisocyanates incomplete 03/26/21

This compound group is from the C2C V4 RSL.

25 3
Crude and refined coal tars complete 04/01/21

This compound group was populated from existing compound groups for the Cradle to Cradle (C2C) RSL.

48 1
Gold salts complete 04/01/21

This compound group was populated using a substructure search of PubChem using the SMILES string [Au].

element 494 1