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 1
Zirconium, insoluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 2
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.

12 0
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 230 7
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
Zinc Alloys incomplete

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

other 0 0
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 5
Xylidine isomers incomplete

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

other 9 0
XYLENE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 21 2
Warfarin, salts incomplete

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

other 0 3
VOLATILE ORGANIC COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 1 0
Volatile Methylated Siloxanes (VMS) incomplete

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

other 16 2
Volatile esters of bromoacetic acids incomplete This compound group has not yet been assigned a structural definition. other 0 1
Vinyl halides complete

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

other 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 3 2
Vanadium and compounds, unless water solubility < 4 g Vanadium/l complete 12 0
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 1095 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
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 12
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 7
Triphenyltin fatty acid ester (alkyl C=9-11) incomplete This compound group has not yet been assigned a structural definition. other 0 21
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 24
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 19
Triorganotin compounds incomplete

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

structure 90 7
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
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 11
Trinickel, other salts incomplete This compound group has not yet been assigned a structural definition. other 6 1
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 3 14
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 4 9
Trimethylpentane isomers incomplete This compound group has not yet been assigned a structural definition. other 13 1
Trimethylhexamethylene-1,6-di-isocyanates incomplete This compound group has not yet been assigned a structural definition. other 4 1
Trimethylbenzene isomers incomplete This compound group has not yet been assigned a structural definition. other 3 2
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 5 1
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
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 7
Trichlorophenol and its salts incomplete

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

other 10 0
Trichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 4 3
TRIBUTYLTIN SALTS incomplete This compound group has not yet been assigned a structural definition. structure 0 26
TRIBUTYLTIN ESTERS incomplete This compound group has not yet been assigned a structural definition. structure 0 26
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 27
Tributyltin 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 118 34
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 26
Triaryl tin hydroxide incomplete

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

other 0 5
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
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 1
Toxic Heavy Metals incomplete

Compounds containing 

  • Arsenic
  • Cadmium
  • Chromium VI
  • Lead
  • Mercury
other 4655 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 39 8
Titanium dioxide compounds incomplete

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

other 73 10
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 963 3
Thiurams incomplete This compound group has not yet been assigned a structural definition. other 0 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.

7 4
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 263 0
THALLIUM (I), SOLUBLE SALTS incomplete This compound group has not yet been assigned a structural definition. other 11 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 8
Tetramethyl acetyloctahydronaphthalenes - Biomonitoring CA incomplete

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

fixed list 0 0
TETRACYCLINES incomplete This compound group has not yet been assigned a structural definition. other 0 1
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 5
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 4 4
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 9
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 54
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
Tars, coal incomplete This compound group has not yet been assigned a structural definition. other 11 1
Tar, brown-coal incomplete This compound group has not yet been assigned a structural definition. other 2 1
Tar oils, coal and oil fractions incomplete This compound group has not yet been assigned a structural definition. other 3 1
Tar bases, coal and other Distillate Bases incomplete This compound group has not yet been assigned a structural definition. other 11 1
Tar acids, distillate phenols, crude phenols and other related fractions incomplete This compound group has not yet been assigned a structural definition. other 14 1
TAMOXIFEN SALTS complete 07/08/19

The citrate salt appears to be the only commonly available salt

fixed list 3 2
Tail gas (petroleum), processed, distillates and fractions incomplete This compound group has not yet been assigned a structural definition. other 32 1
Synthetic hormones used in food production - Biomonitoring CA incomplete

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

fixed list 0 0
Sulfur containing perfluorocarbons with no unsaturations and with sulfur bonds only to carbon and fluorine incomplete

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

0 6
Styrene and derivatives incomplete This compound group has not yet been assigned a structural definition. other 40 1
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
Strong Inorganic Acid Mists Containing Sulfuric Acid incomplete

This group has not been assigned a structural definition yet.

other 0 1
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-3',6'-dihydroxy- (eosin and related compounds) incomplete This compound group has not yet been assigned a structural definition. other 15 1
Soots, tars, and mineral oils (untreated and mildly treated oils and used engine oils) incomplete

This group has not been assigned a structural definition yet.

0 3
Solvent naphtha (petroleum), and related processed products incomplete This compound group has not yet been assigned a structural definition. other 17 1
Solvent naphtha (coal), and related compounds incomplete This compound group has not yet been assigned a structural definition. other 8 1
Slack wax (petroleum), treated Slack wax incomplete This compound group has not yet been assigned a structural definition. other 10 1
Silanes incomplete This compound group has not yet been assigned a structural definition. other 41 0
SILANE & SILOXANES GROUP incomplete This compound group has not yet been assigned a structural definition. other 80 0
Short-Chain Chlorinated Paraffins (SCCP) incomplete

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

other 3 8
Sesquiterpene lactones (MAK list) complete

This compound group is populated from the List of Substances with MAK & BAT Values & Categories at http://onlinelibrary.wiley.com/store/10.1002/9783527812127.oth/asset/oth.pdf?v=1&t=jasibday&s=5ca2bde2067c57e83f4b040bd5cd056eda4714b7

fixed list 26 1
Sepiolite compounds incomplete This compound group has not yet been assigned a structural definition. other 12 1
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
selenium compounds with the exception of cadmium sulphoselenide 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.

3249 10
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 3279 5
salts of thiocyanic acid, 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 4
salts of thiocyanic acid incomplete

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

structure 1 0
salts of strychnine incomplete

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

structure 0 8