COMPOUND GROUP NAME | POPULATION STATUS | DATE POPULATED | DESCRIPTION | PROFILE TYPE | # MEMBERS | # HAZARDS |
---|---|---|---|---|---|---|
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 | 11 | |
Lubricating oils (petroleum), various treated, extracted fracions, Baseoil - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 14 | 1 | |
Lubricating oils, - used, distilled, refined used, and treated fractions | incomplete | This compound group has not yet been assigned a structural definition. | other | 7 | 1 | |
magnesium alkyls | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 3 | |
magnesium salts, fatty acids, C16-18 and C18 unsaturated, branched and linear | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 1 | |
Malachite green salts | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 5 | |
Manganese Compounds | complete | 08/09/18 | This compound group is defined by the SMILES string '[Mn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
element | 613 | 3 |
Manganese Compounds, soluble | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 4 | |
MERCURY COMPOUNDS | in progress | This compound group is defined by the SMILES string '[Hg]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | element | 1329 | 28 | |
MERCURY COMPOUNDS, ALKYL | incomplete | This compound group has not yet been assigned a structural definition. Substructure searches in PubChem cannot easily distinguish between aliphatic and aromatic carbons. If it could, the compound group would be defined by the SMILES string 'C[Hg]' and subsequently filtered to remove substances containing 'c[Hg]' (lowercase specifies aromatic). For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 474 | 30 | |
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 | 28 | 30 | |
MERCURY COMPOUNDS, INORGANIC | in progress | This compound group is defined by the SMILES string '[Hg]' and subsequently filtered to remove substances containing '[C]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 121 | 32 | |
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 | 32 | |
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 | 770 | 29 | |
Mercury, organic compounds (MAK) | incomplete | MAK provides the following criteria for the organic mercury compounds it flags as hazardous. The complexity of the criteria make it impractical to conduct a structural search for members. The group may be populated using another approach in the future. "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 |
0 | 31 | ||
metal salts of thiocyanic acid | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 0 | |
metal salts of thiocyanic acid, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
other | 0 | 5 | |
Methacrylates | incomplete | This compound group is defined by the SMILES string 'CC(=C)C(=O)OC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 35 | 2 | |
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 | 33 | |
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS | incomplete | This compound group has not yet been assigned a structural definition. | other | 15 | 4 | |
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 | |
methylphenylenediamines, their n- substituted derivatives and their salts | 6 | 0 | ||||
Mineral wool, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 [with alkaline oxide and alkali earth oxide content greater than 18 % by weight] | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
0 | 0 | ||
Molybdenum Compounds | complete | 08/09/18 | This compound group is defined by the SMILES string '[Mo]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
element | 369 | 3 |
Monensin, salts | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 1 | |
monoalkyl or monoaryl or monoalkyaryl esters of methacrylic acid | incomplete | This compound group has not yet been assigned a structural definition. |
other | 1 | 0 | |
monoalkyl or monoaryl or monoalkyaryl esters of methacrylic acid with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
0 | 0 | ||
monoalkyl or monoaryl or monoalkylaryl esters of acrylic acid | incomplete | This compound group has not yet been assigned a structural definition. |
other | 1 | 0 | |
monoalkyl or monoaryl or monoalkylaryl esters of acrylic acid with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
other | 0 | 4 | |
Monoalkylamines, monoalkanolamines and their salts | 18 | 0 | ||||
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 | 11 | |
Monohalomethanes | complete | This compound group is composed of four chemicals so no substructure search is needed to populate it |
other | 4 | 2 | |
Monometharsonic acids | in progress | This compound group is defined by the SMILES string '[CH3][As](=O)(O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
0 | 33 | ||
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 | 9 |
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 | 11 | |
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 | 11 |
N-Alkyl toluidine | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 5 | |
N-Alkyl toluidine, salts | incomplete | This compound group has not yet been assigned a structural definition. Because of the heterogeneity of the alkyl groups, populating this group through a structural search may not be feasible. As a starting point, the following three structures get close but do not constrain the alkyl group properly (o, m, p): [CH3]C1=C([CH1]=[CH1][CH1]=[CH1]1)[ND2][CH2] plus [CH1]1=C([CH1]=C([CH1]=[CH1]1)[CH3])[ND2][CH2] plus [CH1]1=C([CH1]=[CH1]C(=[CH1]1)[CH3])[ND2][CH2] |
other | 3 | 4 | |
n-substituted derivatives of p-phenylenediamine and their salts | 4 | 0 | ||||
Naphtha (petroleum), treated fractions, - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 64 | 1 | |
Naphthenic oils (petroleum), dewaxed light and heavy, Baseoil - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 4 | 1 | |
National Health and Nutrition Examination Survey (NHANES) Chemical List | complete | 07/27/20 | This list was copied from https://comptox.epa.gov/dashboard/chemical_lists/NHANES2019 |
fixed list | 439 | 0 |
Natural gas (petroleum), condensates - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 5 | 1 | |
Nickel (soluble compounds) | incomplete | other | 0 | 1 | ||
Nickel acetate similar soluble salts | incomplete | This compound group has not yet been assigned a structural definition. | other | 1 | 23 | |
Nickel bis(sulfate)s | incomplete | This compound group is defined by the SMILES string '[Ni+2].[O-]S(=O)(=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 2 | 1 | |
Nickel borides | incomplete | This compound group has not yet been assigned a structural definition. | other | 5 | 1 | |
Nickel carbonates | incomplete | This compound group is defined by the SMILES string '[Ni+2].C(=O)([OX1-])[OX1-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 5 | 1 | |
NICKEL COMPOUNDS | in progress | This compound group is defined by the SMILES string '[Ni]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | element | 1118 | 22 | |
Nickel compounds, inorganic | in progress | This compound group is defined by the SMILES string '[Ni]' subtracting '[Ni].C'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 14 | 2 | |
NICKEL COMPOUNDS, INSOLUBLE | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 22 | |
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 | 24 | |
NICKEL COMPOUNDS, SOLUBLE | incomplete | This group was populated based on: http://www.osha.gov/SLTC/healthguidelines/nickelsolublecompounds/recognition.html | other | 4 | 23 | |
Nickel Compounds, Soluble (MAK list) | complete | This compound group has been populated using subgroups listed by MAK Commission of Germany. |
fixed list | 10 | 24 | |
Nickel compounds, sulfidic | incomplete | This compound group has not yet been assigned a structural definition. | structure | 6 | 24 | |
Nickel formates | incomplete | This compound group is defined by the SMILES string '[Ni+2].[CH1](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 3 | 1 | |
Nickel halides | incomplete | This compound group is defined by the SMILES string '[Ni+2].[F,Cl,Br,I;X0-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 4 | 1 | |
Nickel hydroxides | incomplete | This compound group is defined by the SMILES string '[Ni+2].[OX1H-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 3 | 1 | |
Nickel nitrates | incomplete | This compound group is defined by the SMILES string '[Ni+2].[N+](=O)([O-])[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 3 | 1 | |
Nickel oxalates | incomplete | This compound group is defined by the SMILES string '[Ni+2].C(=O)(C(=O)[O-])[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 2 | 1 | |
Nickel phosphates and phosphinates | incomplete | This compound group is defined by the SMILES string 'Phosphate: [O-]P(=O)([O-])[O-].[Ni+2] Phosphide...'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 7 | 1 | |
Nickel phosphides | incomplete | This compound group has not yet been assigned a structural definition. | other | 1 | 1 | |
Nickel silicates | incomplete | This compound group has not yet been assigned a structural definition. | other | 7 | 1 | |
Nickel silicides | incomplete | This compound group has not yet been assigned a structural definition. | other | 4 | 1 | |
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 | |
Nitrilotriacetic acid sodium salts | incomplete | This compound group is defined by the SMILES string 'C(C(=O)O)N(CC(=O)O)CC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 5 | 2 | |
Nitro PAHS | incomplete | This compound group has not yet been assigned a structural definition. | other | 9 | 1 | |
Nitrophenols | incomplete | This compound group has not yet been assigned a structural definition. | other | 8 | 1 | |
Nitropyrene compounds | incomplete | This compound group has not yet been assigned a structural definition. | other | 4 | 1 | |
Nitrosamines | incomplete | This compound group is defined by the SMILES string 'NN=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 23 | 1 | |
nitrotoluidines | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 0 | |
nitrotoluidines, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
other | 0 | 5 | |
Nitrous acid, salts | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 3 | |
NON HALOGENATED FLAME RETARDANTS | incomplete | This compound group has not yet been assigned a structural definition. | functional use | 54 | 0 | |
Non-arsenical insecticides (occupational exposures in spraying and application of) | incomplete | This compound group has not yet been assigned a structural definition. |
0 | 1 | ||
Non-chlorinated Phenols | incomplete | This compound group has not yet been assigned a structural definition. | other | 2 | 1 | |
Non-halogenated aromatic phosphates - Biomonitoring CA | incomplete | This group is populated from the list at https://biomonitoring.ca.gov/chemicals |
fixed list | 0 | 0 | |
Nonylphenol ethoxylates (NPEs) | incomplete | This compound group was populated from reports provided by the US EPA, Canadian government, and ECHA, as well as searches for 'nonylphenol' in the ECHA C&L Inventory, PubChem and the 2016 GADSL list. http://echa.europa.eu/documents/10162/f24cf2d8-11d5-4495-9e18-065b34e94e0b https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
other | 39 | 23 | |
Nonylphenol, branched and linear, ethoxylated, EO =< 11 mol | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 24 | |
Nonylphenol, branched and linear, ethoxylated, EO > 11 mol | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 24 | |
Nonylphenols | incomplete | This compound group has not yet been assigned a structural definition. | other | 57 | 21 | |
Nonylphenols and Nonylphenol Ethoxylates (NPEs) | incomplete | This compound group has not yet been assigned a structural definition. |
other | 97 | 11 | |
o-dianisidine based azo dyes 4,4'-diarylazo-3,3'-dimethoxybiphenyl dyes with the exception of those mentioned elsewhere in Annex VI of Regulation (EC) No 1272/2008 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
0 | 8 | ||
o-Dianisidine-based dyes | incomplete | This compound group has not yet been assigned a structural definition. | other | 1 | 4 | |
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 | 1 | |
o-tolidine based dyes 4,4'-diarylazo-3,3'-dimethylbiphenyl dyes, with the exception of those mentioned elsewhere in Annex VI of Regulation (EC) No 1272/2008 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
0 | 6 | ||
o-Tolidine-based dyes | incomplete | This compound group has not yet been assigned a structural definition. | other | 1 | 3 | |
Octylphenol ethoxylates | incomplete | This compound group is defined by the SMILES string 'CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 18 | 5 | |
Octylphenol ethoxylates and related compounds | incomplete | This compound group has not yet been assigned a structural definition. | other | 44 | 2 | |
Octylphenols | incomplete | This compound group has not yet been assigned a structural definition. | other | 22 | 2 | |
Octyltin compounds | in progress | This compound group is populated by its subgroups. |
other | 19 | 8 | |
Organic compounds of mercury with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
other | 759 | 35 | |
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 | 3109 | 1 |
Organophosphorous flame retardants (OPFRs) | incomplete | This compound group is populated from lists of organophosphorous / organophosphate flame retardants from multiple commercial and academic sources. |
functional use | 99 | 2 | |
ORGANOTIN COMPOUNDS | in progress | This compound group is defined by the SMILES string 'C[Sn]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | element | 870 | 7 | |
Organotin Compounds (OSPAR group) | incomplete | The group of organic tin compounds identified by OSPAR for priority action comprises mono-, di-, tri and tetrabutyl and triphenyl tin compounds. https://www.ospar.org/documents?v=7271 |
other | 173 | 7 | |
ortho-Phthalates - Biomonitoring CA | incomplete | This group is populated from the list at https://biomonitoring.ca.gov/chemicals |
fixed list | 32 | 0 | |
Other PFAA precursors and related compounds - perfluoroalkyl ones | incomplete | This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/. |
315 | 5 | ||
Other PFAA precursors or related compounds - semifluorinated | incomplete | This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/. |
746 | 5 | ||
Oxazolidine formaldehyde releasers | in progress | 06/03/20 | This compound group was populated by a manual search. |
functional use | 4 | 0 |