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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
Cyclomenol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Cyclophosphamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Decamethonium bromide incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Dextromethorphan and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Diazonium salts incomplete

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

other 602 2
Dibenzanthracenes incomplete

This group has not been assigned a structural definition yet.

0 4
Dicresyl phosphates - Biomonitoring CA incomplete

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

fixed list 0 1
Diethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 2 0
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 2
Diisobutyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 0
Diisocyanates incomplete 03/26/21

This compound group is from the C2C V4 RSL.

25 6
Diisononyl phthalate (DINP) compounds incomplete

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

other 9 16
Dimethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 4 0
Dimethylphenols incomplete This compound group has not yet been assigned a structural definition. other 0 0
Dimevamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Dinitro-ortho-cresol (DNOC) salts incomplete This compound group is defined by the SMILES string 'CC1=C(C=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. 3 1
Dinitrobenzene isomers incomplete This compound group has not yet been assigned a structural definition. other 8 1
Dinitronaphthalene isomers incomplete This compound group has not yet been assigned a structural definition. other 0 1
Dinitrophenols incomplete This compound group has not yet been assigned a structural definition. other 9 1
Dinitrotoluenes incomplete This compound group has not yet been assigned a structural definition. other 15 1
Dinoseb salts and esters incomplete

This compound group is defined by the SMILES string 'CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 10 1
Dioxethedrin and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
DIOXINS & DIOXIN-LIKE COMPOUNDS incomplete

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

other 22 13
Diphenhydramine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Diphenylpyraline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Dithiocarbamates incomplete

This compound group is defined by the SMARTS string 'C(=[SD1])([ND1])[SD1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 1
Dodecyl phenols incomplete

Populated from Swedish EPA

http://webapps.kemi.se/flodesanalyser/

other 8 3
Doxylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Emetine, its salts and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Erionite incomplete This compound group has not yet been assigned a structural definition. other 3 0
Eserine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
esters of 2,4-D incomplete

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

other 0 4
esters of mecoprop and of mecoprop-P incomplete

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

other 0 4
Estrogens, steroidal incomplete

This group has not been assigned a structural definition yet.

0 4
Ethanol, 2,2'-iminobis-, reaction products with epichlorohydrin and 2-nitro-1,4-benzenediamine (HC Blue No. 5) and its salts incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Ethoheptazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Ethylene amines incomplete

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

other 12 1
ethylenediammonium O,O-bis(octyl) phosphorodithioate, mixed isomers incomplete

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

other 0 4
Extract oils (coal), coal-tar residual pyrolysis oils, and other distillate fractions, residues incomplete This compound group has not yet been assigned a structural definition. other 10 0
Extract residues (coal), and other fractions and distillation residues incomplete This compound group has not yet been assigned a structural definition. other 15 0
Extracts (petroleum) and realted distillates and unspecified fractions incomplete This compound group has not yet been assigned a structural definition. other 26 0
Flame Retardants incomplete

This compound group is populated by its subgroups and literature searches for flame retardants. Please contact support@pharosproject.net with any suggestions or additions.

functional use 833 1
Flame Retardants, non-halogenated, non-organophosphorous incomplete

This group includes minerals, amines, and inorganic phosphates

functional use 83 5
Fluorides incomplete This compound group has not yet been assigned a structural definition. other 2 0
Fluorinated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[F]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 11689 3
fluoroacetates, soluble incomplete

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

other 0 2
Fluoroaceticacid, salts incomplete

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

other 0 2
Fluoropolymers incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

269 12
fluorosilicates incomplete

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

other 2 0
fluorosilicates, 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.

1 1
Fluorotelomer-related compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

1874 12
Foots oil (petroleum) and other treated and untreated Foots oil incomplete This compound group has not yet been assigned a structural definition. other 6 0
Formaldehyde based binders incomplete This compound group has not yet been assigned a structural definition. functional use 398 3
Formaldehyde compounds, Urea formaldehyde based incomplete

This compound group was populated with chemicals in Pharos with both "urea" and "formaldehyde" in the name.

other 164 5
Fuel gases incomplete This compound group has not yet been assigned a structural definition. other 15 1
Fuel oils, high-sulfur, Heavy Fuel oil, (and other residual oils) incomplete This compound group has not yet been assigned a structural definition. other 6 0
FURANS incomplete

This compound group is defined by the SMILES string 'C1=COC=C1'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 1
Gas oils (oil sand) (and hydrotreated) incomplete This compound group has not yet been assigned a structural definition. other 2 0
Gas oils (petroleum), treated fractions incomplete This compound group has not yet been assigned a structural definition. other 15 0
Gases (petroleum), refined, and recovered Refinery gasses incomplete This compound group has not yet been assigned a structural definition. other 88 0
Gasoline (automotive, refined, processed, recovered, and other unspecified fractions) incomplete This compound group has not yet been assigned a structural definition. other 8 0
Glutethimide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Glycidyl ethers incomplete

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

The SMILES string "COCC1CO1" captures all glycidyl ethers but is not specific enough as the only filter. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 2 2
GLYCOL ETHERS incomplete This compound group has not yet been assigned a structural definition. other 3479 4
Glycol ethers acetate incomplete This compound group has not yet been assigned a structural definition. other 2 0
Glymes incomplete

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

other 6 0
Guanethidine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Halogenated diaryl alkanes incomplete 4 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 430 10
HALOGENATED ORGANIC COMPOUNDS incomplete

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

structure 16934 3
HALONS GROUP incomplete This compound group has not yet been assigned a structural definition. other 11 0
HBCD ISOMERS (US EPA TRI PBTs) incomplete

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

5 1
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 0
hexachloroplatinates incomplete

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

structure 1 1
hexachloroplatinates 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.

0 6
Hexahydromethylphthalic anhydride and its isomers incomplete This compound group is defined by the SMILES string 'C1CCC2C(C1)C(=O)OC2=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. This isomer group populated from SIN List 2.1 other 5 1
Hexahydrophthalic anhydride and isomer group incomplete This compound group has not yet been assigned a structural definition. other 3 1
Hexane isomers incomplete This compound group has not yet been assigned a structural definition. other 5 2
Hexane, 1,6-diisocyanato-, homopolymer, reaction products with alpha-fluoro-omega-2-hydroxyethyl-poly(difluoromethylene), C16-20-branched alcohols and 1-octadecanol incomplete This compound group has not yet been assigned a structural definition. other 0 1
Highly Fluorinated Substances incomplete

The chemicals in this list are taken from many sources, including:

  • The Swedish Chemicals Agency (KEMI) Report 7-15 Occurrence and use of highly fluorinated substances and alternatives. https://www.kemi.se/en/global/rapporter/2015/report-7-15-occurrence-and-use-of-highly-fluorinated-substances-and-alternatives.pdf
  • Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/
other 10784 3
highly halogenated, carbon-based materials incomplete other 1171 1
Hydrastinine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Hydrazides and their salts, Isoniazid incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Hydrazine salts incomplete

This compound group is defined by the SMILES string '[NH2D3][NH2D3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 87 17
Hydrazines incomplete

This compound group is populated from its subgroups, which include methylhydrazines, dimethyl hydrazines, and phenylhydrazines https://www.cdc.gov/niosh/topics/cancer/npotocca.html

other 98 3
Hydrobromofluorocarbons incomplete

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

other 58 1
Hydrocarbons, treated and distilled, various fractions and residues incomplete This compound group has not yet been assigned a structural definition. other 58 0
HYDROCHLOROFLUOROCARBONS (HCFC) incomplete

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

other 128 3
Hydrofluoric acid, its normal salts, its complexes and hydrofluorides incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Hydrofluorocarbons (HFC), short-chain incomplete This compound group has not yet been assigned a structural definition. other 21 1
Hydrofluorocarbons (HFCs) incomplete

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

other 30 0
Hydrofluoroolefins (HFOs) incomplete

This compound group does not have a definition yet.

structure 3 0
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 15
Hydroxy-Chlorobiphenyls incomplete This compound group has not yet been assigned a structural definition. other 0 0
Inorganic chloramines incomplete

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

The following three SMARTS strings would be expected to capture all chloramines but there are unknown errors when searching PubChem

[ND1][ClD1] plus

[ClD1][ND2][ClD1] plus

[ClD1][ND3]([ClD1])[ClD1]

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

other 3 1
inorganic compounds of mercury with the exception of mercuric sulphide and 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.

119 54
Inorganic silver, salts incomplete

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

other 0 3
inorganic sulfites and bisulfites incomplete 09/01/20 structure 7 0
Iodinated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[I]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 298 3
Iron salts (soluble) incomplete This compound group has not yet been assigned a structural definition. other 0 1