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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
Asbestos compounds incomplete This compound group has not yet been assigned a structural definition. other 28 12
Asbestos Fibers complete 06/04/18

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

other 12 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 7
Benzene, Halogenated derivatives incomplete This compound group has not yet been assigned a structural definition. other 25 3
Benzenediamine, N,N'-mixed (phenyl, tolyl and xylyl derivatives of) incomplete This compound group has not yet been assigned a structural definition. other 2 0
Benzenedicarboxylic acid, branched and linear alkyl esters incomplete This compound group has not yet been assigned a structural definition. other 3 0
Benzenesulfonic acid, and other substituted compounds incomplete This compound group has not yet been assigned a structural definition. other 10 0
BENZIDINE-BASED DYES incomplete This compound group has not yet been assigned a structural definition. other 49 19
Benzo[b]thiophen-3(2H)-one, (and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 5 0
Benzodiazepines incomplete

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

other 3 2
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 3
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 35 1
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 8 1
Butyl phenols incomplete

Populated from Swedish EPA

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

other 62 3
Butylbenzyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 2 0
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 51
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 10 49
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 36 11
Chlorinated biphenyl oxides incomplete This compound group has not yet been assigned a structural definition. other 1 7
CHLORINATED PARAFFINS incomplete This compound group has not yet been assigned a structural definition. other 117 10
CHLORINATED POLYMERS incomplete This compound group has not yet been assigned a structural definition. other 119 7
Chloroalkyl ethers incomplete This compound group has not yet been assigned a structural definition. other 4 0
Chlorobenzenes (1-6 Chlorines) incomplete

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

other 22 6
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 45 4
CHLOROPHENOLS incomplete This compound group has not yet been assigned a structural definition. other 33 3
Chlorotoluenes complete 05/01/17

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

other 15 5
Chromic acid, salts incomplete

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

other 6 5
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 44
Clarified oils (petroleum), Heavy Fuel oils incomplete This compound group has not yet been assigned a structural definition. other 2 0
Coal distillates incomplete This compound group has not yet been assigned a structural definition. other 6 0
Coal liquids, liquid solvent extraction and solution incomplete This compound group has not yet been assigned a structural definition. other 3 0
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 5
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 13 6
Creosote oil and creosote oil acenaphthene fractions and distillates incomplete This compound group has not yet been assigned a structural definition. other 5 0
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 9 8
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.

ECHA chemical group parent: all possible combinations of the cis- and trans-isomers

other 3 3
Di-isodecyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 7 0
Di-n-Octyl Phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 0
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
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 0
Dichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 5 6
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 0
Dicyclohexyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 3 0
Diethyl hexyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 12 0
Diethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 2 0
Diisobutyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 0
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
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 22 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 3
Erionite incomplete This compound group has not yet been assigned a structural definition. other 3 0
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
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
Fluoride compounds, Inorganic in progress This compound group is defined by the SMILES string '[F]' 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 46 2
Fluorides incomplete This compound group has not yet been assigned a structural definition. other 2 0
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
fluorosilicates incomplete

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

other 2 0
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 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 1163 2
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
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
Gold compounds, inorganic in progress This compound group is defined by the SMILES string '[Au]' 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 1
HALONS GROUP incomplete This compound group has not yet been assigned a structural definition. other 11 0
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