Compound Groups

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

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

This compound group is defined by the SMILES string 'C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O'. 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 '[O-]S(=O)(=O)OOS(=O)(=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. Persulfate salts populated per SIDS Initial Assessment Report For SIAM 20 http://www.chem.unep.ch/irptc/sids/oecdsids/Persulfates.pdf

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

ECHA chemical group parent

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

This compound group is defined by the SMILES string 'C1=CC=C(C=C1)NN'. 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 'C1CNCCN1'. 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 was populated from the 2016 GADSL list at http://www.gadsl.org/

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

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

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

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

This list is drawn from:

• ATSDR profile.
• The OSPAR List of Substances of Possible Concern PAH list
• US EPA PAH factsheet

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 'C(COCCO)O'. 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 list is populated from the 2018 MAK document, where listings for specific chemicals were not available:

"Many of the PAH which occur regularly in pyrolysis products are carcinogenic in animal studies. They are present at particularly high levels in brown coal tars (soft coal tars), coal tars (black coal tars), coal tar pitches, coal tar oils, coke oven emissions."

This compound group was populated from a manual search of the Pharos database. 

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 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.

The IARC monograph Auramine and Auramine Production in volume 99 lists the following commercially relevant salts: sulfate, nitrate, nitrite, acetates, propionates, bromides, iodides, salts of alkyl-, aralkyl-, or arylsulfonic acids, thiocyanates, and phosphates. CASRN were found for sulfate, nitrate and acetate.

https://monographs.iarc.fr/wp-content/uploads/2018/06/mono99-9.pdf

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.  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 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 group has not been assigned a structural definition yet.

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 'C1=CSC=N1'. 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 groups is populated from three chemicals in the MAK list.

Compounds containing 

• Arsenic
• Cadmium
• Chromium VI
• Lead
• Mercury

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.