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
4-Nonylphenol, branched and linear, ethoxylated substances incomplete

This compound group was populated from reports provided by the US EPA, Canadian government, and ECHA, as well as searches for 'nonylphenol' in the ECHA C&L Inventory and in PubChem.

https://www.canada.ca/en/environment-climate-change/services/national-pollutant-release-inventory/report/sector-specific-tools-calculate-emissions/list-nonylphenol-ethoxylates.html

https://www.epa.gov/toxics-release-inventory-tri-program/addition-npes-category-tri-list-proposed-rule

http://echa.europa.eu/documents/10162/f24cf2d8-11d5-4495-9e18-065b34e94e0b

https://echa.europa.eu/information-on-chemicals/cl-inventory-database

https://pubchem.ncbi.nlm.nih.gov/

 

other 16 4
4-NONYLPHENOLS (linear and branched) incomplete This compound group has not yet been assigned a structural definition. other 8 25
9,10-Anthracenedione, and related compounds incomplete

This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 504 1
ACID ANHYDRIDES incomplete This compound group is defined by the SMILES string 'C1~CC(=O)OC1=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 8 2
Acids generated from chromium trioxide and their oligomers incomplete This compound group has not yet been assigned a structural definition. other 2 2
Alkali persulfates (Sah) incomplete This compound group has not yet been assigned a structural definition. other 0 1
Alkanes, C6-C28 chloro- factions incomplete This compound group has not yet been assigned a structural definition. other 7 1
Alkanes, Petroleum gas (C1-C5 various factions) incomplete This compound group has not yet been assigned a structural definition. other 5 1
Alkenes, C12-14, hydroformylation products, (and distn. residues, ethoxylated or propoxylated), dihydrogen phosphates, sodium salts incomplete This compound group has not yet been assigned a structural definition. other 2 1
Alkylphenol Ethoxylates incomplete

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

other 59 1
Alkylphenols and related compounds complete 07/28/17

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

other 210 1
aluminium alkyls incomplete

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

other 0 5
Amorphous silica subgroups (MAK list) incomplete

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

other 15 1
Anabasin, salts incomplete

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

other 0 1
Anhydrides, dicarboxylic and methanophthalic incomplete This compound group has not yet been assigned a structural definition. other 3 1
Anhydrides, tetrahydro- methylphthalic incomplete This compound group has not yet been assigned a structural definition. other 7 1
Anhydrides, tetrahydrophthalic incomplete This compound group has not yet been assigned a structural definition. other 4 1
Aniline homologs incomplete This compound group has not yet been assigned a structural definition. other 0 2
Anthracene oil, extracts and pastes incomplete This compound group has not yet been assigned a structural definition. other 10 1
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 290 22
Aromatic amines incomplete

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

other 48 1
Aromatic Azo Compounds incomplete

This compound group is defined by the SMILES string 'C1=CC=C(C=C1)N=NC2=CC=CC=C2'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 12 1
Aromatic Hydrocarbon oils, - mixed incomplete This compound group has not yet been assigned a structural definition. other 3 1
Aromatic hydrocarbons, various fractions, treated or distillation, Pyrolysis Products incomplete This compound group has not yet been assigned a structural definition. other 13 1
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 342 36
Arsenic Compounds, Soluble incomplete

This compound group was populated from Table 1 of "Arsenic, inorganic and soluble salts Evaluation of health hazards and proposal of a health-based quality criterion for drinking water" Environmental Project No. 1532, 2014. Danish Ministry of the Environment at https://www2.mst.dk/Udgiv/publications/2014/01/978-87-93026-86-5.pdf

other 5 29
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 3 39
Arsenous acid salts in progress

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

other 2 36
Asbestos compounds incomplete This compound group has not yet been assigned a structural definition. other 20 12
Asbestos Fibers complete 06/04/18

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

other 8 12
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
Benzene, Halogenated derivatives incomplete This compound group has not yet been assigned a structural definition. other 23 1
Benzenediamine, N,N'-mixed (phenyl, tolyl and xylyl derivatives of) incomplete This compound group has not yet been assigned a structural definition. other 2 1
Benzenedicarboxylic acid, branched and linear alkyl esters incomplete This compound group has not yet been assigned a structural definition. other 3 1
Benzenesulfonic acid, and other substituted compounds incomplete This compound group has not yet been assigned a structural definition. other 10 1
BENZIDINE-BASED DYES incomplete This compound group has not yet been assigned a structural definition. other 49 16
Benzo[b]thiophen-3(2H)-one, (and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 5 1
Benzodiazepines incomplete

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

other 3 1
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
Bisphenol A (BPA) Structural Analogues incomplete

This compound group was populated in part from chemicals in the NTP Research Report on Biological Activity of Bisphenol A (BPA) Structural Analogues and Functional Alternatives: Research Report 4, National Toxicology Program, October 2017.

https://ntp.niehs.nih.gov/ntp/results/pubs/rr/reports/rr04_508.pdf

 

The following chemicals were incorporated from HBN research:

  • 127-54-8 Bisphenol G
  • 13595-25-0 Bisphenol M
  • 129188-99-4 Bisphenol TMC
  • 599-64-4 2-PHENYL-2-(4-HYDROXYPHENYL)PROPANE
other 28 0
Bitumens (MAK list) incomplete

This groups is populated from chemicals in the MAK list.

other 5 6
Blasticidin-S, salts incomplete

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

other 0 1
Bromofluorocarbons incomplete

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

other 4 1
Butyl phenols incomplete

Populated from Swedish EPA

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

other 58 1
Butylbenzyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
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 163 36
Cadmium Compounds, Soluble incomplete

This compound group is populated from Table 1-1 of NTP Report on Carcinogens 1997 Background Document for Cadmium at https://ntp.niehs.nih.gov/ntp/newhomeroc/other_background/cadmium_508.pdf.

other 5 34
Carboxylic acids (higher fatty acids) barium salts incomplete This compound group has not yet been assigned a structural definition. other 1 1
Cartap, salts incomplete

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

other 0 4
CCRIS 33 and 28 incomplete This compound group has not yet been assigned a structural definition. other 1 2
Chlordimeform, salts incomplete

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

other 0 4
Chloric acid, salts incomplete

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

other 0 3
Chlorinated Alkanes (C10-20, Environment Canada) aka Chlorinated Paraffins incomplete

This compound group is chlorinated alkanes that have the molecular formula CnHxCl(2n+2–x) in which 10 ≤ n ≤ 20 (definition used by Environment Canada).

other 9 4
Chlorinated biphenyl oxides incomplete This compound group has not yet been assigned a structural definition. other 1 1
CHLORINATED PARAFFINS incomplete This compound group has not yet been assigned a structural definition. other 23 3
CHLORINATED POLYMERS incomplete This compound group has not yet been assigned a structural definition. other 16 1
Chloroalkyl ethers incomplete This compound group has not yet been assigned a structural definition. other 4 1
Chlorobenzenes (1-6 Chlorines) incomplete

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

other 20 3
Chloroethanes incomplete This compound group has not yet been assigned a structural definition. other 2 2
CHLOROFLUOROCARBONS (CFC) incomplete

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

A structural search would require eliminating compounds containing carbon-hydrogen bonds, which is challenging.

other 25 3
CHLOROPHENOLS incomplete This compound group has not yet been assigned a structural definition. other 4 3
Chlorotoluenes complete 05/01/17

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

other 15 1
Chromic acid, salts incomplete

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

other 0 4
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
Clarified oils (petroleum), Heavy Fuel oils incomplete This compound group has not yet been assigned a structural definition. other 2 1
Coal distillates incomplete This compound group has not yet been assigned a structural definition. other 6 1
Coal liquids, liquid solvent extraction and solution incomplete This compound group has not yet been assigned a structural definition. other 3 1
Coal tar distillates incomplete This compound group has not yet been assigned a structural definition. other 25 1
Coal tars, coal tar pitches, coal tar oils incomplete

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

other 12 3
Cobalt sulfate heptahydrate (and other soluble cobalt(II) salts) incomplete This compound group has not yet been assigned a structural definition. other 2 1
CREOSOTE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 10 3
Creosote oil and creosote oil acenaphthene fractions and distillates incomplete This compound group has not yet been assigned a structural definition. other 5 1
Cresol isomers complete This compound group has not yet been assigned a structural definition. other 4 1
Crimidine, salts incomplete

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

other 0 1
CRYSTALLINE SILICAS - RESPIRABLE incomplete

The various forms of crystalline silica are: α-quartz, β-quartz, α-tridymite, β-tridymite, α-cristobalite, β-cristobalite, keatite, coesite, stishovite, and moganite. NIOSH (2002)....Keatite, coesite, stishovite, and moganite are rarely found in nature. The most commonly occurring polymorphs are quartz, cristobalite and tridymite, which are found in rocks and soil. 

NIOSH Hazard Review: Health Effects of Occupational Exposure to Respirable Crystalline Silica (DHHS (NIOSH) Publication No. 2002–129). Cincinnati, OH, 145 pp.

From https://www.ncbi.nlm.nih.gov/books/NBK304370/#

other 8 6
Cyclohexane-1,2-dicarboxylic anhydrides 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.

other 3 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
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 1
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 19 0
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
Diethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Diisobutyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
Diisononyl phthalate (DINP) compounds incomplete

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

other 8 13
Dimethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 3 1
Dimethylphenols incomplete This compound group has not yet been assigned a structural definition. other 0 1
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
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
DIOXINS & DIOXIN-LIKE COMPOUNDS incomplete

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

other 11 13
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 1
Erionite incomplete This compound group has not yet been assigned a structural definition. other 3 1