COMPOUND GROUP NAME | POPULATION STATUS | DATE POPULATED | DESCRIPTION | PROFILE TYPE | # MEMBERS | # HAZARDS |
---|---|---|---|---|---|---|
Dinoseb salts and esters | incomplete | 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. |
structure | 10 | 1 | |
Dinoterb salts and esters | incomplete | This compound group is defined by the SMILES string 'CC(C)(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. |
structure | 0 | 6 | |
Dioctyltin compounds | in progress | 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. |
structure | 12 | 15 | |
Dioxethedrin and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 0 | |
Diphenhydramine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Diphenylpyraline and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Diphenyltin derivatives | complete | 07/26/18 | 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. |
structure | 153 | 13 |
Doxylamine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Emetine, its salts and derivatives | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Eserine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Ethanol, 2,2'-iminobis-, reaction products with epichlorohydrin and 2-nitro-1,4-benzenediamine (HC Blue No. 5) and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 2 | 1 | |
Ethoheptazine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Fluorinated Organic Compounds | incomplete | This compound group is defined by the SMILES string 'C[F]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | structure | 11633 | 2 | |
Glutethimide and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Guanethidine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
HALOGENATED ORGANIC COMPOUNDS | incomplete | 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. |
structure | 16344 | 2 | |
HBCDD / HBCD isomers | incomplete | This compound group is defined by the SMILES string 'C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
structure | 31 | 12 | |
HEXACHLOROCYCLOHEXANE ISOMERS | in progress | 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. |
structure | 6 | 5 | |
hexachloroplatinates | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 1 | |
Hydrastinine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Hydrazides and their salts, Isoniazid | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Hydrazine salts | incomplete | 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. |
structure | 4 | 15 | |
Hydrofluoric acid, its normal salts, its complexes and hydrofluorides | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Hydrofluoroolefins (HFOs) | incomplete | This compound group does not have a definition yet. |
structure | 3 | 0 | |
inorganic sulfites and bisulfites | incomplete | 09/01/20 | structure | 7 | 0 | |
Iodinated Organic Compounds | incomplete | This compound group is defined by the SMILES string 'C[I]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | structure | 298 | 2 | |
Iron-Zinc compounds | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 3 | 8 | |
ISOCYANATES | complete | 07/19/17 | 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. |
structure | 2936 | 2 |
Lead carbonates | incomplete | This compound group has not yet been assigned a structural definition. | structure | 0 | 48 | |
LEAD COMPOUNDS, ORGANIC | in progress | This compound group is defined by the SMILES string 'C[Pb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | structure | 235 | 42 | |
Lead sulphates | incomplete | This compound group has not yet been assigned a structural definition. | structure | 0 | 48 | |
Lobeline and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
long-chain perfluoroalkyl sulfonate (C6 and higher) | incomplete | 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 |
structure | 48 | 14 | |
long-chain perfluorocarboxylic acids (C8 and higher) | incomplete | 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. |
structure | 78 | 15 | |
Lysergide and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Mannomustine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Mefeclorazine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Mephenesin and its esters | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Mercury Compounds, Alkyloxyalkyl and aryl mercury compounds | incomplete | The list can be derived from the PIC Rotterdam Convention Annex III tables http://www.pic.int/Default.aspx?tabid=1132. |
structure | 30 | 35 | |
Mercury Compounds, Methylmercury | incomplete | This compound group is defined by the SMILES string '[CH3][Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | structure | 7 | 37 | |
MERCURY COMPOUNDS, ORGANIC | in progress | This compound group is defined by the SMILES string 'C[Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | structure | 785 | 34 | |
Mescaline and its salts, 3,4,5-Trimethoxyphenethylamine | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
metal salts of thiocyanic acid | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 0 | |
Metethoheptazine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Metformin and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Methapyrilene and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Metheptazine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Methylarsenic compounds | in progress | This compound group is defined by the SMILES string '[As][CH3]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. This group will contain Monomethylarsonic acid (MMA) C[As](=O)(O)O Dimethylarsinic acid (DMA) C[As](=O)(C)O |
structure | 11 | 36 | |
METHYLHYDRAZINE SALTS | in progress | 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. |
structure | 1 | 6 | |
Methylphenidate and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Methyprylon and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Monobutyltin compounds | in progress | 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. |
structure | 0 | 14 | |
Monomethyltin derivatives | complete | 07/26/18 | 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. |
structure | 95 | 11 |
Monooctyltin compounds | in progress | 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. |
structure | 0 | 13 | |
Monophenyltin derivatives | complete | 07/26/18 | 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. |
structure | 70 | 13 |
Morpholine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
N-5-Chlorobenzoxazol-2-ylacetamide and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
N,N-bis(2-Chloroethyl)methylamine N-oxide and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
N,N''-bis(4-Chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediamidine digluconate, Chlorhexidine and its salts, Chlorhexidine gluconate | incomplete | This compound group has not yet been assigned a structural definition. | structure | 3 | 0 | |
Nalorphine, its salts and ethers | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Naphazoline and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Neodymium and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Neostigmine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 2 | 1 | |
Nerium oleander its extracts and its glycosides, Oleandrin | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Nickel compounds, oxidic | in progress | This compound group is defined by the SMILES string 'O=[Ni]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. "including nickel oxide, nickel-copper oxide, nickel silicate oxides, and complex oxides" |
structure | 25 | 26 | |
Nickel compounds, sulfidic | incomplete | This compound group has not yet been assigned a structural definition. | structure | 6 | 26 | |
Nickel, other organic compounds | incomplete | This compound group is defined by the SMILES string 'C[Ni]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | structure | 31 | 1 | |
Nitrites, inorganic, except sodium nitrite | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Nitrocresols and their alkali metal salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
nitrotoluidines | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 0 | |
Nitroxoline and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Noradrenaline and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Noscapine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
O-PHENYLENEDIAMINE SALTS | in progress | This compound group is defined by the SMILES string '[CH]1=[CH][CH]=[C]([C](=[CH]1)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
structure | 2 | 2 | |
Octamoxin and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Octamylamine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Octodrine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 2 | 1 | |
ORGANOPHOSPHOROUS COMPOUNDS | complete | 09/13/18 | This compound group is defined by the SMILES string 'POC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
structure | 3131 | 1 |
Oxanamide and its derivatives | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Oxpheneridine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
p-Phenylenediamine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 2 | 1 | |
Parethoxycaine and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Pemoline and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Perfluorobutane sulfonic acid (PFBS) and its salts | incomplete | This compound group has not yet been formally defined. |
structure | 3 | 3 | |
Perfluorohexanesulfonic acid and its salts (PFHxS) | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 16 | |
Perfluorooctane sulfonates (PFOS) | incomplete | This compound group is defined by the SMILES string 'C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
structure | 18 | 24 | |
Perfluorooctane sulfonyls | incomplete | Compounds that contain one of the following groups: C8F17SO2-, C8F17SO3- or C8F17SO2N-. |
structure | 1 | 15 | |
PERFLUOROOCTANOATE (PFOA, C-8) SALTS | incomplete | Salts of perfluorooctanoic acid (PFOA). |
structure | 2 | 17 | |
Phenmetrazine, its derivatives and salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Phenothiazine and its compounds | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Phenyl arsenic compounds | in progress | This compound group is defined by the SMILES string '[As][CH]1=[CH][CH]=C([CH]=[CH]1)'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
structure | 0 | 34 | |
Phenyltin compounds | in progress | This compound group is defined by the SMILES string 'C1=CC=C(C=C1)[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | structure | 234 | 9 | |
PHTHALATES (orthophthalates) | complete | This compound group is defined by a substructure search of PubChem using the SMILES string 'COC(=O)c1[cH][cH][cH][cH]c1C(=O)OC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
structure | 634 | 11 | |
Pipazetate and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
Pipradrol and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
polyethlyenepolyamines | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 0 | |
POLYISOCYANATE COMPOUNDS | complete | 07/24/17 | This compound group is defined by the SMARTS string ([NX2:2]=[C:1]=[OX1:3].[NX2:2]=[C:1]=[OX1:3]), subtracting any compounds whose name contains "polymer". This SMARTS search unfortunately captures polymers made from isocyanates, because their structures are often represented by individual monomers. For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification. |
structure | 575 | 3 |
Procainamide, its salts and derivatives | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
salts of 2,4-D | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 3 | 4 | |
salts of 2,4-DB | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 3 |