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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
Zirconium, soluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 4
Zirconium, insoluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 5
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 3
Zirconia Aluminosilicate Refractory Ceramic Fibres

Zirconia Aluminosilicate Refractory Ceramic Fibres are fibres covered by index number 650-017-00-8 in Annex VI, part 3, table 3.1 of Regulation (EC) No 1272/2008 of the European Parliament and of the Council of 16 December 2008 on classification, labelling and packaging of substances and mixtures, and fulfil the three following conditions:  a) oxides of aluminium, silicon and zirconium are the main components  present (in the fibres) within variable concentration ranges  b) fibres have a length weighted geometric mean diameter less two standard geometric errors of 6 or less micrometres (µm). c) alkaline oxide and alkali earth oxide (Na2O+K2O+CaO+MgO+BaO) content less or equal to 18% by weight.

ECHA chemical group parent

2 19
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 124 9
zinc chromates including zinc potassium chromate - ECHA complete 05/26/23

ECHA defined chemical group

fixed list 12 5
Zinc chromates complete

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS 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 27 20
Zinc Alloys incomplete

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

other 0 0
Yohimbine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Xylometazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Xylidines 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 6 6
Xylidine isomers incomplete

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

other 9 1
XYLENE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 16 2
water soluble zinc salts 7 0
Warfarin, salts incomplete

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

other 1 5
VOLATILE ORGANIC COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 1 1
Volatile Methylated Siloxanes (VMS) incomplete

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

other 9 3
Volatile esters of bromoacetic acids incomplete This compound group has not yet been assigned a structural definition. other 0 2
Vinyl halides complete

This compound group is composed of four chemicals so no substructure search is needed to populate it

other 4 2
Vanadium compounds, inorganic in progress other 250 3
Vanadium Compounds 254 1
Vanadium and compounds, unless water solubility < 4 g Vanadium/l complete 6 1
US CDC National Report on Human Exposure to Environmental Chemicals List incomplete 07/27/20

CASRN were manually assigned based on the chemical list at https://www.cdc.gov/exposurereport/pdf/Report_Chemical_List-508.pdf

The reports are available at https://www.cdc.gov/exposurereport/index.html

Executive summary: https://www.cdc.gov/exposurereport/pdf/FourthReport_ExecutiveSummary.pdf

Spreadsheet indicating which chemicals have not been assigned CASRN / included: https://docs.google.com/spreadsheets/d/1cUDY8uAy7lUdYpJ4iGw7bC2sVq23k1A9BhEEHaPqLSw/edit#gid=575529260

fixed list 941 0
Uranium compounds, soluble inorganic incomplete This compound group has not yet been assigned a structural definition. other 0 4
Uranium compounds, insoluble incomplete This compound group has not yet been assigned a structural definition. other 0 2
Uranium 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 3 6
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
Tuaminoheptane, its isomers and salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
tris(branched and linear 4-nonylphenyl) phosphite [with ≥ 0.1% w/w of branched and linear 4-nonylphenol] complete 02/27/23

ECHA chemical group parent

9 6
Tripropyltin 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 0 20
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 15
Triphenyltin fatty acid ester (alkyl C=9-11) incomplete This compound group has not yet been assigned a structural definition. other 0 31
Triphenyltin 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 3 34
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 29
Triorganotin compounds incomplete

This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/ as well as subgroups.

structure 194 13
trioctyltin compounds, with the exception of those specified elsewhere in this Annex incomplete

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

119 48
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 121 20
Trinickel, other salts incomplete This compound group has not yet been assigned a structural definition. other 6 0
Trimethyltin 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 2 23
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 18
Trimethylpentane isomers incomplete This compound group has not yet been assigned a structural definition. other 10 1
Trimethylhexamethylene-1,6-di-isocyanates incomplete This compound group has not yet been assigned a structural definition. other 2 0
Trimethylbenzene isomers incomplete This compound group has not yet been assigned a structural definition. other 2 1
Trihalomethanes incomplete This compound group is defined by the SMILES string '[CH]([F,Cl,Br,I])([F,Cl,Br,I])[F,Cl,Br,I]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 4 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 19
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 13
Trichlorophenol and its salts incomplete

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

other 9 0
Trichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 4 6
TRIBUTYLTIN SALTS incomplete This compound group has not yet been assigned a structural definition. structure 0 35
TRIBUTYLTIN ESTERS incomplete This compound group has not yet been assigned a structural definition. structure 0 35
tributyltin compounds, with the exception of those specified elsewhere in this annex incomplete

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

other 119 48
Tributyltin 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 118 38
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 123 35
Triaryl tin hydroxide incomplete

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

other 0 5
Triamterene and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Trialkyltinoxide incomplete

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

other 0 5
Trialkyltinhydroxide, salts incomplete

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

other 0 5
trialkylboranes incomplete

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

structure 0 2
trialkylamines, trialkanolamines and their salts 6 0
Trialkyl tin hydroxide incomplete

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

Distinguishing between alkyl and aryl side chains is not straightforward in PubChem's substructure searches. The SMILES string "[CH2][Sn]([CH2])([CH2])[OH]" captures the relevant groups but is not specific enough.

other 0 5
Toxins derived from Fusarium moniliforme (Fusarium verticillioides) incomplete

This group has not been assigned a structural definition yet.

0 3
Toxic Metals structure 10566 0
Toxic Heavy Metals incomplete

Compounds containing 

  • Arsenic
  • Cadmium
  • Chromium VI
  • Lead
  • Mercury
other 5547 1
Toluenediisocyanates (MAK list) incomplete

This groups is populated from three chemicals in the MAK list.

other 0 2
Toluene Diisocyanate (TDI) Compounds incomplete

This compound group is defined by the SMILES string 'CC1=C(C=C(C=C1))N=C=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

The MAK list populates this group with the following three compounds (none of the CASRN are valid)

Toluene‐2,4‐diisocyanate [584‐84‐9], Toluene‐2,6‐diisocyanate [91‐08‐7], mixture [26471‐62‐5]

structure 9 7
Titanium dioxide compounds incomplete

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

other 10 6
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
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 923 3
Thyropropic acid and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Thiurams incomplete This compound group has not yet been assigned a structural definition. other 0 1
Thiourea and its derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
thioglycolic acid esters

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

1 0
Thioglycolic acid and its salts

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

4 1
Thioglycolates incomplete This compound group has not yet been assigned a structural definition. other 0 2
Thiazoles incomplete

This compound group is defined by the SMILES string 'C1=CSC=N1'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other 0 1
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
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 216 3
THALLIUM (I), SOLUBLE SALTS incomplete This compound group has not yet been assigned a structural definition. other 7 4
Thalidomide and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tetraoctyltin compounds complete

This compound group is defined by the SMILES string '[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[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.

0 15
Tetramethyl acetyloctahydronaphthalenes - Biomonitoring CA incomplete

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

fixed list 0 1
Tetrahydrozoline and its salts, Tetryzoline incomplete This compound group has not yet been assigned a structural definition. structure 1 1
TETRACYCLINES incomplete This compound group has not yet been assigned a structural definition. other 0 2
tetrachloroplatinates 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 7
tetrachloroplatinates incomplete

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

structure 1 1
Tetrachlorobenzenes complete This compound group has not yet been assigned a structural definition. other 5 7
Tetracain and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 17
Tetrabenazine and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
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 69
Terephthalates incomplete

Terephthalates whose toxicology studies we have reviewed to date don't share the hazards that are common to studied orthophthalates. This is thought to be due to the fact that terephthalates are unlikely to break down to a toxic monoester. Orthophthalates are capable of breaking down to a toxic monoester. 

structure 16 0
Tellurium compounds incomplete

This compound group has not yet been populated. 

1 2
Tefazoline and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Tars, coal incomplete This compound group has not yet been assigned a structural definition. other 11 0
Tar, brown-coal incomplete This compound group has not yet been assigned a structural definition. other 2 0
Tar oils, coal and oil fractions incomplete This compound group has not yet been assigned a structural definition. other 3 0
Tar bases, coal and other Distillate Bases incomplete This compound group has not yet been assigned a structural definition. other 10 0
Tar acids, distillate phenols, crude phenols and other related fractions incomplete This compound group has not yet been assigned a structural definition. other 14 0
TAMOXIFEN SALTS complete 07/08/19

The citrate salt appears to be the only commonly available salt

fixed list 2 2
Tail gas (petroleum), processed, distillates and fractions incomplete This compound group has not yet been assigned a structural definition. other 31 0