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
salts of strychnine incomplete

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

structure 0 8
salts of thiocyanic acid incomplete

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

structure 1 0
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
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.

3174 10
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
Sepiolite compounds incomplete This compound group has not yet been assigned a structural definition. other 3 1
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 16 1
Short-Chain Chlorinated Paraffins (SCCP) incomplete

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

other 3 8
SILANE & SILOXANES GROUP incomplete This compound group has not yet been assigned a structural definition. other 47 0
Silanes incomplete This compound group has not yet been assigned a structural definition. other 27 0
Slack wax (petroleum), treated Slack wax incomplete This compound group has not yet been assigned a structural definition. other 10 1
Solvent naphtha (coal), and related compounds incomplete This compound group has not yet been assigned a structural definition. other 7 1
Solvent naphtha (petroleum), and related processed products 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
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 11 1
Strong Inorganic Acid Mists Containing Sulfuric Acid incomplete

This group has not been assigned a structural definition yet.

other 0 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
Styrene and derivatives incomplete This compound group has not yet been assigned a structural definition. other 26 1
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
sunscreens 9 0
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
Tail gas (petroleum), processed, distillates and fractions incomplete This compound group has not yet been assigned a structural definition. other 31 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
Tar bases, coal and other Distillate Bases incomplete This compound group has not yet been assigned a structural definition. other 10 1
Tar oils, coal and oil fractions incomplete This compound group has not yet been assigned a structural definition. other 3 1
Tar, brown-coal incomplete This compound group has not yet been assigned a structural definition. other 2 1
Tars, coal incomplete This compound group has not yet been assigned a structural definition. other 8 1
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 12 0
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
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
Tetrachlorobenzenes complete This compound group has not yet been assigned a structural definition. other 4 4
tetrachloroplatinates incomplete

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

structure 1 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
TETRACYCLINES incomplete This compound group has not yet been assigned a structural definition. other 0 1
Tetramethyl acetyloctahydronaphthalenes - Biomonitoring CA incomplete

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

fixed list 0 0
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
THALLIUM (I), SOLUBLE SALTS incomplete This compound group has not yet been assigned a structural definition. other 7 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 4
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
Thioglycolates incomplete This compound group has not yet been assigned a structural definition. other 0 2
Thioglycolic acid and its salts

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

4 0
thioglycolic acid esters

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

1 0
Thiurams incomplete This compound group has not yet been assigned a structural definition. other 0 1
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 874 3
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
Titanium dioxide compounds incomplete

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

other 9 10
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 8
Toluenediisocyanates (MAK list) incomplete

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

other 0 2
Toxic Heavy Metals incomplete

Compounds containing 

  • Arsenic
  • Cadmium
  • Chromium VI
  • Lead
  • Mercury
other 4164 1
Toxins derived from Fusarium moniliforme (Fusarium verticillioides) incomplete

This group has not been assigned a structural definition yet.

0 1
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
trialkylamines, trialkanolamines and their salts 6 0
trialkylboranes incomplete

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

structure 0 2
Trialkyltinhydroxide, salts 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
Triaryl tin hydroxide incomplete

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

other 0 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 118 26
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 114 34
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 114 27
TRIBUTYLTIN ESTERS incomplete This compound group has not yet been assigned a structural definition. structure 0 26
TRIBUTYLTIN SALTS incomplete This compound group has not yet been assigned a structural definition. structure 0 26
Trichlorobenzenes complete This compound group has not yet been assigned a structural definition. other 4 3
Trichlorophenol and its salts incomplete

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

other 9 0
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
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
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 1
Trimethylbenzene isomers incomplete This compound group has not yet been assigned a structural definition. other 3 2
Trimethylhexamethylene-1,6-di-isocyanates incomplete This compound group has not yet been assigned a structural definition. other 2 1
Trimethylpentane isomers incomplete This compound group has not yet been assigned a structural definition. other 10 1
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 9
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 14
Trinickel, other salts incomplete This compound group has not yet been assigned a structural definition. other 6 1
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
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
Triorganotin compounds incomplete

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

structure 82 7
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
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 fatty acid ester (alkyl C=9-11) incomplete This compound group has not yet been assigned a structural definition. other 0 21
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
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
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
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, insoluble incomplete This compound group has not yet been assigned a structural definition. other 0 2
Uranium compounds, soluble inorganic incomplete This compound group has not yet been assigned a structural definition. other 0 4
Vanadium and compounds, unless water solubility < 4 g Vanadium/l complete 5 0
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 2
Vinyl halides complete

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

other 4 2
Volatile esters of bromoacetic acids incomplete This compound group has not yet been assigned a structural definition. other 0 1
Volatile Methylated Siloxanes (VMS) incomplete

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

other 8 2
VOLATILE ORGANIC COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 1 0
Warfarin, salts incomplete

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

other 0 3
water soluble zinc salts 7 0
XYLENE COMPOUNDS incomplete This compound group has not yet been assigned a structural definition. other 16 2
Xylidine isomers incomplete

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

other 8 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
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 14 17
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 80 7
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.

10 0
Zirconium, insoluble compounds incomplete This compound group has not yet been assigned a structural definition. other 0 2