Compound Groups

This compound group has not yet been populated. 

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. 

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.

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.

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

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

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

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.

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

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.

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

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

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.

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

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]

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

Compounds containing 

• Arsenic
• Cadmium
• Chromium VI
• Lead
• Mercury

This group has not been assigned a structural definition yet.

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.

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

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

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

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

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.

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

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

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

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.

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

lard oil, palm kernel oil, palm oil, rapeseed oil, soybean oil from MAK

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.

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

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.

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

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

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.

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

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.

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

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

Chemicals that are intentionally added to protect materials like plastics, rubbers, and textiles from the damaging effects of ultraviolet (UV) light, extending their lifespan and preventing degradation. This includes but is not limited to benzophenone (BP), benzotriazole (BZT), and hindered amine light stabilizer (HALS) based structures.

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

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

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

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

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

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

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.

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.

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

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.

This compound group is defined by the SMILES/SMARTS string "[OD1][As](=[OD1])([OD1])[OD1]" and populated from a substructure search of PubChem.. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

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

Includes chemicals from https://www.portlandoregon.gov/water/article/28482

1-Chlorobutane (CAS 109-69-3) added by suggestion of GreenSeal citing https://pubchem.ncbi.nlm.nih.gov/compound/1-Chlorobutane#section=Use-Classification

This compound group is defined by the SMARTS string "[NX2:2]=[C:1]=[OX1:3]". For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification.