Compound Groups

This compound group is defined by the SMILES/SMARTS string "[C;D2]1=[C;D2]C(=C([C;D2]=C1[C;D2]C2=[C;D2]C(=C([C;D2]=[C;D2]2)[N;D1])[Cl;D1])[Cl;D1])[N;D1]" 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 is defined and populated from ECHA's Substance Infocard for Salts of 4,4'-dianiline https://echa.europa.eu/substance-information/-/substanceinfo/100.239.146

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH1]1=[CH1]C(=[CH1][CH1]=C1[SD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]". The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search. 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 '[CH]1=[CH][CH]=C([CH]=[CH]1)[NH2]'. 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 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 populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

ECHA defined chemical group

This compound group has not yet been assigned a structural definition.  Complex cyanides include ferrocyanides, ferricyanides and mercuric oxycyanide.

Omitted chemicals (those specified in Annex VI) include 

• calcium cyanide
• nickel dicyanide
• cadmium cyanide
• Gold cyanide
• Platinum dicyanide
• Mercury dicyanide
• Potassium cyanide
• Zinc cyanide
• Tetraethylammonium cyanide
• Silver cyanide
• Sodium cyanide
• Barium cyanide
• Cadmium dipotassium tetracyanide
• Benzoyl cyanide
• Palladium dicyanide
• Copper cyanide
• Tetrabutylammonium cyanide

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

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

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

Populated from "Table 3 : Number of substances with a harmonised classification as skin sensitisers or with skin sensitising concern (included in list of concern) including biocidal substances" in Annex B.1.1. Name and other identifiers of the substance(s) of ANNEX XV RESTRICTION REPORT PROPOSAL FOR: skin sensitising substances.

Includes CLP Skin sensitiser 1,1A, 1B and 24 Substances without an harmonised classification but of skin sensitising concern

This group has not been assigned a structural definition yet.

This group has not been assigned a structural definition yet.

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.

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

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

The citrate salt appears to be the only commonly available salt

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 defined by the SMILES string '[Tl]'. 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.