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
thallium 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.

6 7
Thioglycolic acid and its salts

CASRN taken from https://ntp.niehs.nih.gov/ntp/htdocs/chem_background/exsumpdf/sodiumthioglycolate_508.pdf

4 1
thioglycolic acid esters

CASRN taken from https://ntp.niehs.nih.gov/ntp/htdocs/chem_background/exsumpdf/sodiumthioglycolate_508.pdf

1 0
Toxins derived from Fusarium moniliforme (Fusarium verticillioides) incomplete

This group has not been assigned a structural definition yet.

0 1
trialkylamines, trialkanolamines and their salts 6 0
triethyltin 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.

0 12
Trioctyltin 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.

0 15
Vanadium and compounds, unless water solubility < 4 g Vanadium/l complete 5 1
Vanadium Compounds 8 1
water soluble zinc salts 7 0
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
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 84 2
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
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
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
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
BORON COMPOUNDS incomplete This compound group is defined by the SMILES string '[B]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 236 3
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 39
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
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 373 3
Chromium Compounds incomplete

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

element 524 0
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 490 21
Copper compounds incomplete

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

element 7 4
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
Gold salts complete 04/01/21

This compound group was populated using a substructure search of PubChem using the SMILES string [Au].

element 494 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
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
Manganese Compounds complete 08/09/18

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

element 614 4
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 33
Molybdenum Compounds complete 08/09/18

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

element 375 4
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 1122 24
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 7
SELENIUM COMPOUNDS complete 08/15/16 This compound group is defined by the SMILES string '[Se]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. element 3202 8
Strontium compounds incomplete

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

element 0 2
Thallium Compounds complete 07/30/18

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

element 218 3
Tin Compounds incomplete

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

element 920 3
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
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
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silanetriol and any of its mono-, di- or tri-O-(alkyl) derivatives incomplete

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

structure 0 1
(R)-1-(2-Piperidyl)acetone incomplete This compound group has not yet been assigned a structural definition. structure 1 1
1-Methoxy-2,4-diaminobenzene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
1-Octanesulfonamide, heptadecafluorinated compounds and salts incomplete

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

structure 14 1
11-α-Hydroxypregn-4-ene-3,20-dione and its esters incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2-(4-Allyl-2-methoxyphenoxy)-N,N-diethylacetamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2-Methylheptylamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2,4-Diaminophenylethanol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
2,4,5-T salts and esters incomplete

This compound group is defined by the SMILES string 'C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 5 7
2,7-Naphthalenedisulfonic acids (and salts of) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 593 1
4-Ethoxy-m-phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4-Methoxy-m-phenylenediamine and its sulfate salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4-Methyl-m-phenylenediamine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
4,4'-Methylenedianiline, 4,4'-Diaminodiphenylmethane (MDA) incomplete

This compound group is defined by the SMILES string 'C1=CC(=CC=C1CC2=CC=C(C=C2)N)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 3 1
Acetylcholine and its salts, (2-Acetoxyethyl)trimethylammonium hydroxide incomplete This compound group has not yet been assigned a structural definition. structure 1 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
alkali salts and alkali earth salts of thiocyanic acid incomplete

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

structure 1 0
Alkylpyrrolidones incomplete

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

structure 7 0
Alloclamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Aluminium zirconium chloride hydroxide glycine complexes incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Amitriptyline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Amylocaine and its salts incomplete

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

structure 1 1
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
Apomorphine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 44
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
Azacyclonol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Bendroflumethiazide and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Benzatropine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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
Betoxycaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Biphenamine and its salts, 2-Diethylaminoethyl 3-hydroxy-4-phenylbenzoate incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Brominated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[Br]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 955 0
Bromoxynil salts incomplete

This compound group is defined by the SMILES string 'C1=C(C=C(C(=C1Br)O)Br)C#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

structure 1 2
Brompheniramine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butanilicaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butopiprine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Butyltin compounds in progress

This compound group is populated by its subgroups.

structure 211 8
Caramiphen and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Cephaeline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Chloramine T and related compounds, Tosylchloramide sodium (INN) incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Chlorinated Organic Compounds incomplete This compound group is defined by the SMILES string 'C[Cl]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. structure 3836 0
Chlormethine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
chloronitroanilines incomplete

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

structure 1 0
Chloroplatinates incomplete

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

structure 5 1
Chlorprothixene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Choline salts and their esters incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Cinchocaine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Cinchophen, its salts, derivatives and salts of these derivatives incomplete This compound group has not yet been assigned a structural definition. structure 2 1
Cobalt nickel compounds incomplete This compound group has not yet been assigned a structural definition. structure 4 1
Colchicine, its salts and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Colchicoside and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Colouring agent CI 12075 incomplete This compound group has not yet been assigned a structural definition. structure 1 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
Cyclizine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Cyclomenol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Cyclophosphamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Decamethonium bromide incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Dextromethorphan and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 12
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
Dimevamide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1