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
Yohimbine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Zinc Alloys incomplete

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

other 0 0
Zinc chromates incomplete

This compound group is defined by the SMILES string '[O-][Cr](=O)(=O)[O-].[Zn+2]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 22 17
Zirconium, insoluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 4
Zirconium, soluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 3
ALUMINUM COMPOUNDS in progress

This compound group is populated from some of the aluminum compounds in Pharos. The AOEC listing is applied to the specific chemicals listed in their database rather than the entire group.

element 85 4
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 292 26
ARSENIC COMPOUNDS in progress This compound group is defined by the SMILES string '[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 2299 33
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 446 41
Arsenous acid salts in progress

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

other 5 41
BARIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Ba]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 55 5
BENZIDINE SALTS in progress

This compound group is defined by the SMILES string '[CH]1=[CH][C](=[CH][CH]=C1C2=[CH][CH]=[C]([CH]=[CH]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 39 9
BERYLLIUM COMPOUNDS in progress

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

This definition is based on the scope of the IARC listing, most recently in monograph 100C: "Synonyms and molecular formulae for beryllium, beryllium–aluminium and beryllium– copper alloys, and certain beryllium compounds are presented in Table 1.1. The list is not exhaustive, nor does it comprise necessarily the most commercially important beryllium-containing substances; rather, it indicates the range of beryllium compounds available."

http://publications.iarc.fr/120

element 139 16
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
Bisphenols in GSPI's 6 Classes in progress

The list of chemicals in this compound group was provided by Green Science Policy Institute staff as part of their Six Classes program, https://www.sixclasses.org/.

18 3
Bitumens in progress

This compound group is defined based on IARC Monograph 103 at https://monographs.iarc.fr/wp-content/uploads/2018/06/mono103.pdf.

"This monograph concerns only bitumens produced by petroleum refining and not naturally ocurring bitumens. Thus the term "bitumens", as used in this volume, refers to the products derived from residues resulting from vacuum distillation of selected petroleum crude oils."

8 1
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 211 9
CADMIUM COMPOUNDS in progress This compound group is defined by the SMILES string '[Cd]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 498 40
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 43
COBALT COMPOUNDS in progress This compound group is defined by the SMILES string '[Co]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 491 22
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
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 83 15
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
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 16
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
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
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
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 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
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 1143 41
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 408 49
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 43
MERCURY COMPOUNDS in progress This compound group is defined by the SMILES string '[Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 1350 34
MERCURY COMPOUNDS, INORGANIC in progress This compound group is defined by the SMILES string '[Hg]' 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 130 38
MERCURY COMPOUNDS, ORGANIC in progress This compound group is defined by the SMILES string 'C[Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 785 35
Methylarsenic compounds in progress

This compound group is defined by the SMILES string '[As][CH3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This group will contain

Monomethylarsonic acid (MMA) C[As](=O)(O)O

Dimethylarsinic acid (DMA) C[As](=O)(C)O

structure 11 37
METHYLHYDRAZINE SALTS in progress

This compound group is defined by the SMILES string '[CH3][NH][NH2]' or the SMARTS string '[CD1][ND2][ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 6
Monobutyltin compounds in progress

This compound group is defined by the SMILES string '[Sn][CH2][CH2][CH2][CH3]' subtracting compounds with 2+ butyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 15
Monometharsonic acids in progress

This compound group is defined by the SMILES string '[CH3][As](=O)(O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

0 37
Monooctyltin compounds in progress

This compound group is defined by the SMILES string '[Sn][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]', then subtracting compounds with 2+ octyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 14
NICKEL COMPOUNDS in progress This compound group is defined by the SMILES string '[Ni]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 1124 25
Nickel compounds, inorganic in progress

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

other 14 2
Nickel compounds, oxidic in progress

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

"including nickel oxide, nickel-copper oxide, nickel silicate oxides, and complex oxides"

https://www.canada.ca/en/health-canada/services/environmental-workplace-health/reports-publications/environmental-contaminants/canadian-environmental-protection-act-priority-substances-list-assessment-report-nickel-compounds.html

structure 25 27
O-PHENYLENEDIAMINE SALTS in progress

This compound group is defined by the SMILES string '[CH]1=[CH][CH]=[C]([C](=[CH]1)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 2 2
Octyltin compounds in progress

This compound group is populated by its subgroups.

other 19 9
ORGANOTIN COMPOUNDS in progress This compound group is defined by the SMILES string 'C[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 916 8
Oxazolidine formaldehyde releasers in progress 06/03/20

This compound group was populated by a manual search.

functional use 4 0
Phenyl arsenic compounds in progress

This compound group is defined by the SMILES string '[As][CH]1=[CH][CH]=C([CH]=[CH]1)'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 0 35
PHENYLHYDRAZINE SALTS in progress

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

other 4 5
Phenyltin compounds in progress This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 234 10
Rhodium compounds, inorganic in progress This compound group is defined by the SMILES string '[Rh]' 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
Salts of aniline in progress

This compound group is defined by the SMILES string '[CH]1=[CH][CH]=C([CH]=[CH]1)[NH2]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 5 13
Selenium compounds, inorganic in progress This compound group is defined by the SMILES string '[Se]' 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
Tetraalkyl lead compounds in progress

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

One approach would be to use the SMILES string 'C[Pb](*C)(C)C' 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 22 59
Tetrabutyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH3])([CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

2 11
TIN COMPOUNDS, INORGANIC in progress This compound group is defined by the SMILES string '[Sn]' 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 2 5
Tributyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH3]' subtracting '[CH3][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH3])([CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 122 30
triethyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][CH2][Sn]([CH2][CH3])([CH2][CH3])'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 8
trimethyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][Sn]([CH3])([CH3])'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 13
Trioctyltin compounds in progress

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

structure 2 15
TRIPHENYLTIN COMPOUNDS in progress

This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 6 23
tripropyltin compounds in progress

This compound group is defined by the SMILES string '[CH3][CH2][CH2][Sn]([CH2][CH2][CH3])([CH2][CH2][CH3])'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 10
Uranium compounds in progress This compound group is defined by the SMILES string '[U]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 6 2
Vanadium compounds, inorganic in progress This compound group is defined by the SMILES string '[V]' 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 1 3
ZINC COMPOUNDS in progress

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

element 87 8
Zirconium Compounds in progress

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

11 2
1-Heptanesulfonamide, decafluorinated compounds (CA SCP list) complete

This compound group is populated from the CA Safer Consumer Products list at https://dtsc.ca.gov/scp/.

fixed list 10 15
2,4,5-TRIMETHYLANILINE STRONG ACID SALTS complete

The only strong acid salt found was the HCl salt.

other 2 1
ACRYLATES complete 08/14/19

This compound group is defined by the SMILES/SMARTS string 'OC(=O)[CD2]=[CD1]' and limited to compounds with a molecular weight < 200 Da. The molecular weight cutoff is arbitrary, but is intended to capture the bulk of the compounds with potential to be used commercially / as monomers without including an overwhelming number of compounds. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 434 3
Aflatoxins complete 03/08/18

Group members were obtained from IARC VOL.: 82 (2002) (p. 171)

6 3
Alkylphenols and related compounds complete 07/28/17

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

other 568 3
Antimony Compounds complete 06/06/18

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

element 954 20
Antimony Compounds, Organic complete 06/06/18

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

structure 239 20
ARISTOLOCHIC ACIDS complete 07/09/19

Aristolochic Acid I and II are the most common.

https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7179

fixed list 3 4
Arsenic Acid Salts complete 08/15/16

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

structure 126 43
ARSENIC COMPOUNDS, ORGANIC complete 08/15/16 This compound group is defined by the SMILES string 'C[As]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 1566 34
ARSENIC, INORGANIC OXIDES complete 08/09/18 This compound group has not yet been assigned a structural definition. other 8 44
Asbestos Fibers complete 06/04/18

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

other 12 12
Azocolourants and Azodyes complete 10/16/20

This compound group is populated from multiple sources, including the AZODYES chemical list at https://comptox.epa.gov/dashboard/chemical_lists/AZODYES.

functional use 322 1
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 6
Barium Salts complete 08/03/18

This compound group is defined by the SMILES string '[BaD0]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

555 1
Bisphenol A (BPA)-based chemicals and polymers complete

This compound group is a curated selection of compounds in the Pharos database whose names include Bisphenol A.

151 0
Cerium Compounds complete 07/31/18

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

element 349 1
Chlorinated Organic Solvents in Google's MRSL complete 02/12/21

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

fixed list 20 1
chloroanilines with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 complete

This compound group is composed of the 5 isomers not explicitly included in Annex VI of Regulation (EC) No 1272/2008 (CLP Regulation). Total number of isomers: monochloroanilines (3 isomers), dichloroanilines (6 isomers), trichloroanilines (6 isomers), tetrachloroanilines (3 isomers) and pentachloroaniline (1 isomer). 

  • 3,4-dichloroaniline
  • 3,5-dichloroaniline
  • 2,3,5-trichloroaniline
  • 2,3,6-trichloroaniline
  • 2,3,4,6-tetrachloroaniline

The following isomers are not included, because they are listed in the Annex as of 7/9/19:

fixed list 5 6
Chlorotoluenes complete 05/01/17

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

other 15 5
CHROMIUM (III) COMPOUNDS complete 11/17/17 This compound group is defined by the SMILES string '[Cr+3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 374 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 40
cobalt compounds that release cobalt ions in vivo complete 10/31/17

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

fixed list 15 1
Cresol isomers complete This compound group has not yet been assigned a structural definition. other 4 1
Crude and refined coal tars complete 04/01/21

This compound group was populated from existing compound groups for the Cradle to Cradle (C2C) RSL.

48 1
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 38 8
Cyclocyloxanes - Biomonitoring CA complete

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

fixed list 3 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
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
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 7
Dichloroethylenes complete This compound group has not yet been assigned a structural definition. other 6 1