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
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
DIOXINS & DIOXIN-LIKE COMPOUNDS incomplete

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

other 11 13
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
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
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
Erionite incomplete This compound group has not yet been assigned a structural definition. other 3 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 2
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 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
Extracts (petroleum) and realted distillates and unspecified fractions incomplete This compound group has not yet been assigned a structural definition. other 27 1
Fatty acid dialkylamides and dialkanolamides 2 0
Fatty alcohols, saturated, with even-numbered C-chain, number of C-atoms >=16, with terminating OH-group complete 38 1
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 412 0
Flame Retardants, non-halogenated, non-organophosphorous incomplete

This group includes minerals, amines, and inorganic phosphates

functional use 20 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 43 2
Fluorides incomplete This compound group has not yet been assigned a structural definition. other 2 1
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 5871 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
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 5
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/.

1873 5
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
Formaldehyde based binders incomplete This compound group has not yet been assigned a structural definition. functional use 12 3
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 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 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
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 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
Gas oils (oil sand) (and hydrotreated) incomplete This compound group has not yet been assigned a structural definition. other 2 1
Gas oils (petroleum), treated fractions incomplete This compound group has not yet been assigned a structural definition. other 15 1
Gases (petroleum), refined, and recovered Refinery gasses incomplete This compound group has not yet been assigned a structural definition. other 88 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
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
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 9 3
Glycol ethers acetate incomplete This compound group has not yet been assigned a structural definition. other 2 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
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
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
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 268 5
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 10189 0
Halogenated Solvents complete 05/17/17

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

functional use 77 1
HALONS GROUP incomplete This compound group has not yet been assigned a structural definition. other 6 0
HBCD ISOMERS (US EPA TRI PBTs) incomplete

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

2 1
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
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
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
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
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 5
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
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 4919 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 4 16
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 15 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 1
HYDROCHLOROFLUOROCARBONS (HCFC) incomplete

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

other 120 3
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 12
Hydroxy-Chlorobiphenyls incomplete This compound group has not yet been assigned a structural definition. other 0 1
Hydroxylamine salts in progress This compound group is defined by the SMILES string '[NH3+]O.[*-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 0 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 238 2
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.

118 38
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 20 12
Inorganic silver, salts incomplete

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

other 0 2
inorganic sulfites and bisulfites incomplete 09/01/20 structure 7 0
Inorganic zinc, salts in progress

This compound group is defined by the SMILES string '[ZnD0]' subtracting '[ZnD0].C' . For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 2
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 0
Ioxynil salts complete 07/30/18

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

other 11 2
Iron Oxides (MAK list of 4) complete

This compound group is populated from the MAK list.

fixed list 5 1
Iron salts (soluble) incomplete This compound group has not yet been assigned a structural definition. other 0 1
Iron-Zinc compounds incomplete

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

structure 3 7
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 2929 2
Isoeugenol Isomers incomplete This compound group has not yet been assigned a structural definition. other 3 1
Jet Fuels, JP-4, JP-5, JP-7 and JP-8 incomplete This compound group has not yet been assigned a structural definition. other 1 1
Lasalocid, salts incomplete

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

other 0 1
Lead carbonates incomplete This compound group has not yet been assigned a structural definition. structure 0 44
LEAD COMPOUNDS in progress This compound group is defined by the SMILES string '[Pb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 987 36
lead compounds 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 823 43
Lead compounds with the exception of those specified elsewhere in Annex XVII of Regulation (EC) No 1907/2006 incomplete

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

other 823 37
LEAD COMPOUNDS, ALKYL incomplete

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

One approach would be to use the SMILES string 'C[Pb]' and remove substances containing 'c[Pb]' (lowercase specifies aromatic). There are technical challenges since PubChem doesn't seem to provide an option to distinguish between aromatic and aliphatic carbons. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 110 50
LEAD COMPOUNDS, INORGANIC in progress This compound group is defined by the SMILES string '[Pb]' 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 286 44
LEAD COMPOUNDS, ORGANIC in progress This compound group is defined by the SMILES string 'C[Pb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 235 38
Lead Compounds, Soluble incomplete

This Compound Group is populated from a list provided in the National Toxicology Program's 14th Report on Carcinogens at https://ntp.niehs.nih.gov/ntp/roc/content/profiles/lead.pdf.

"Lead compounds may be divided between those compounds that are relatively soluble in water and those that are relatively insoluble in water. Compounds are considered soluble or insoluble based on the following criteria: (1)  If a solubility constant (Ksp) is available, a compound with a value greater than or equal to the Ksp for lead chloride (1 × 10–4) is considered soluble. (2) If a Ksp is not available, a compound is considered soluble if more than 2 g of the compound dissolves in 100 mL of water. (3) If no numeric solubility data are available, the compounds are considered soluble or insoluble according to the general rules of solubility. The major soluble lead compounds are lead acetate, lead acetate trihydrate, lead chloride, lead nitrate, and lead subacetate"

5 37
Lead sulphates incomplete This compound group has not yet been assigned a structural definition. structure 0 44
long-chain perfluoroalkyl sulfonate (C6 and higher) incomplete

This compound group was populated by a substructure search in PubChem using the SMILES string for PFHS (perfluorohexanesulfonate), replacing terminal CF3 with CF2 to allow for longer chain lengths:

C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(C(C(F)F)(F)F)(F)F

structure 37 10