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
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 2
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 5
hexachloroplatinates incomplete

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

structure 1 1
HEXACHLOROCYCLOHEXANE ISOMERS in progress

This compound group should include additional isomers. We're starting with 1,2,3,4,5,6 hexaclorocyclohexane isomers, which can be represented by the SMILES string C1(C(C(C(C(C1(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H]. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 6 5
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 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 6 5
HBCDD / HBCD isomers incomplete

This compound group is defined by the SMILES string 'C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 29 12
HBCD ISOMERS (US EPA TRI PBTs) incomplete

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

2 1
HALONS GROUP incomplete This compound group has not yet been assigned a structural definition. other 6 0
Halogenated Solvents complete 05/17/17

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

functional use 77 1
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 10182 0
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 263 5
Hafnium compounds in progress This compound group is defined by the SMILES string '[Hf]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 1 1
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
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
Glycol ethers acetate incomplete This compound group has not yet been assigned a structural definition. other 2 1
GLYCOL ETHERS incomplete This compound group has not yet been assigned a structural definition. other 9 3
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
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
Gasoline (automotive, refined, processed, recovered, and other unspecified fractions) incomplete This compound group has not yet been assigned a structural definition. other 8 1
Gases (petroleum), refined, and recovered Refinery gasses incomplete This compound group has not yet been assigned a structural definition. other 88 1
Gas oils (petroleum), treated fractions incomplete This compound group has not yet been assigned a structural definition. other 15 1
Gas oils (oil sand) (and hydrotreated) incomplete This compound group has not yet been assigned a structural definition. other 2 1
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
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 1
Fuel gases incomplete This compound group has not yet been assigned a structural definition. other 15 1
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 54 0
Formaldehyde compounds, Urea formaldehyde based incomplete

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

other 7 5
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 775 2
Formaldehyde based binders incomplete This compound group has not yet been assigned a structural definition. functional use 12 3
Foots oil (petroleum) and other treated and untreated Foots oil incomplete This compound group has not yet been assigned a structural definition. other 6 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/.

1873 5
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
fluorosilicates incomplete

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

other 2 0
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/.

268 5
Fluoroaceticacid, salts incomplete

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

other 0 2
fluoroacetates, soluble incomplete

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

other 0 2
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 5869 0
Fluorides incomplete This compound group has not yet been assigned a structural definition. other 2 1
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 43 2
Flame Retardants, non-halogenated, non-organophosphorous incomplete

This group includes minerals, amines, and inorganic phosphates

functional use 19 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 406 0
Fatty alcohols, saturated, with even-numbered C-chain, number of C-atoms >=16, with terminating OH-group complete 38 1
Fatty acid dialkylamides and dialkanolamides 2 0
Extracts (petroleum) and realted distillates and unspecified fractions incomplete This compound group has not yet been assigned a structural definition. other 27 1
Extract residues (coal), and other fractions and distillation residues incomplete This compound group has not yet been assigned a structural definition. other 15 1
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 1
ethylenediammonium O,O-bis(octyl) phosphorodithioate, mixed isomers 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
Estrogens, steroidal incomplete

This group has not been assigned a structural definition yet.

0 2
esters of mecoprop and of mecoprop-P incomplete

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

other 0 4
esters of 2,4-D incomplete

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

other 0 4
Erionite incomplete This compound group has not yet been assigned a structural definition. other 3 1
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 2 3
Dodecyl phenols incomplete

Populated from Swedish EPA

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

other 8 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
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
DIOXINS & DIOXIN-LIKE COMPOUNDS incomplete

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

other 11 13
Dioctyltin compounds in progress

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

structure 12 12
Dinoterb salts and esters incomplete

This compound group is defined by the SMILES string 'CC(C)(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 0 6
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 3
Dinitrotoluenes incomplete This compound group has not yet been assigned a structural definition. other 15 1
Dinitrophenols incomplete This compound group has not yet been assigned a structural definition. other 9 1
Dinitronaphthalene isomers incomplete This compound group has not yet been assigned a structural definition. other 0 1
Dinitrobenzene isomers incomplete This compound group has not yet been assigned a structural definition. other 8 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
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
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
Dimethylphenols incomplete This compound group has not yet been assigned a structural definition. other 0 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 32
Dimethyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 3 1
Diisononyl phthalate (DINP) compounds incomplete

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

other 8 13
Diisobutyl phthalate and metabolite incomplete This compound group has not yet been assigned a structural definition. other 1 1
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 0
Diethyl phthalate and metabolite incomplete 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
Dicyclohexyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 1 1
dichloropropanes complete This compound group has not yet been assigned a structural definition. other 17 1
Dichloroethylenes complete This compound group has not yet been assigned a structural definition. other 6 1
Dichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 5 3
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 41 12
Dibutyl phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 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
Dibenzanthracenes incomplete

This group has not been assigned a structural definition yet.

0 2
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
Di-n-Octyl Phthalate and metabolites complete This compound group has not yet been assigned a structural definition. other 2 1
Di-isodecyl phthalate and metabolite complete This compound group has not yet been assigned a structural definition. other 4 1
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
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
Cyclocyloxanes - Biomonitoring CA complete

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

fixed list 3 0
Cyclic, branched, or linear completely fluorinated ethers with no unsaturations incomplete

This group hasn't been assigned a structural definition yet.

0 6
Cyclic, branched or linear completely fluorinated tertiary amines with no unsaturations incomplete

This group hasn't been assigned a structural definition yet.

0 6
Cyclic, branched or linear completely fluorinated alkanes incomplete

This group hasn't been assigned a structural definition yet.

0 6
CYANIDE COMPOUNDS complete

This compound group includes both commercially relevant compounds such as Hydrogen Cyanide, Sodium Cyanide, Potassium Cyanide, and Calcium Cyanide, as well as cyanide salts that are less common. 

structure 26 7
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
Crimidine, salts incomplete

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

other 0 1
Cresol isomers complete This compound group has not yet been assigned a structural definition. other 4 1
Creosote oil and creosote oil acenaphthene fractions and distillates incomplete This compound group has not yet been assigned a structural definition. other 5 1
CREOSOTE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 10 3
Copper compounds incomplete

This compound group is populated with copper metal, and a limited number of copper salts and alloys.

element 7 3