Compound Groups

This compound group is defined by the SMILES string '[CH]1=[CH][C](=[CH][CH]=C1C2=[CH][CH]=[C]([CH]=[CH]2)[ND1])[ND1]'. 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=C(C=C(C(=C1Br)O)Br)C#N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group is populated by its subgroups.

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 includes both commercially relevant compounds such as Hydrogen Cyanide, Sodium Cyanide, Potassium Cyanide, and Calcium Cyanide, as well as cyanide salts that are less common. 

This compound group is defined by the SMILES string 'CCCC[Sn]CCCC.CCCC[Sn]CCCC'. 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][As](=O)([CH3])O'. 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][Sn]([CH3])', then subtracting compounds with 3+ methyl 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 'CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH3]C([CH3])([CH3])C1=[CH1]C(=[CH1]C(=C1[OD1])[N+](=O)[O-])[N+](=O)[O-] plus [CH3]C([CH3])([CH3])C1=[CH1]C(=[CH1]C(=C1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-]". The setting "Remove any explicit hydrogens before searching" was deselected from each substructure search. 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 'CCCCCCCC[Sn]CCCCCCCC'. 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 '[CH]1=[CH][CH]=C([CH]=[CH]1)[Sn](C2=[CH][CH]=[CH][CH]=[CH]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 'C[F,Cl,Br,I]'. 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 "C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br" 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 should include additional isomers. We're starting with 1,2,3,4,5,6 hexaclorocyclohexane isomers, which can be represented by the SMILES string C1(C(C(C(C(C1(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H])(Cl)[H]. 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 '[NH2D3][NH2D3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group does not have a definition yet.

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

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.

This compound group was populated by a substructure search in PubChem using the SMILES string for PFHS (perfluorohexanesulfonate), replacing terminal CF3 with CF2 to allow for longer chain lengths:

C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(C(C(F)F)(F)F)(F)F

This compound group was populated by a substructure search in PubChem using the SMILES string for PFOA, but replacing the terminal CF3 with CF2 to allow for longer chains:

C(=O)(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

Esters and ethers were manually removed.

The list can be derived from the PIC Rotterdam Convention Annex III tables http://www.pic.int/Default.aspx?tabid=1132.

MAK provides the following criteria for the organic mercury compounds it flags as hazardous. This compound group is defined by the SMILES/SMARTS string "C[Hg]" and populated from a substructure search of PubChem.

"Organomercury compounds are characterized chemically by the covalent binding of one or two alkyl or aryl groups and covalent or ionic binding of a group such as halide,hydroxide, acetate, nitrate or phosphate to the mercury atom."

https://onlinelibrary.wiley.com/doi/10.1002/3527600418.mb743997orge0015

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 "[As][CH3]". The setting "Remove any explicit hydrogens before searching" was deselected from the substructure search.

This compound group is defined by the SMILES string '[CH3][NH][NH2]' or the SMARTS string '[CD1][ND2][ND1]'. 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 '[Sn][CH2][CH2][CH2][CH3]' subtracting compounds with 2+ butyl ligands. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group is defined by A PubChem Substructure search of the SMILES/SMARTS string "[CH3][As](=O)(O)O". 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 is defined by the SMILES string '[Sn][CH3]' subtracting compounds with 2+ methyl 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 '[Sn][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 '[CH]1=[CH][CH]=C([CH]=[CH]1)[Sn]', then subtracting compounds matching diphenyltin. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.