COMPOUND GROUP NAME | POPULATION STATUS | DATE POPULATED | DESCRIPTION | PROFILE TYPE | # MEMBERS | # HAZARDS |
---|---|---|---|---|---|---|
Dinitro-ortho-cresol (DNOC), salts | in progress | This compound group is defined by the SMILES string '[CH3]C1=[CH]C(=[CH]C(=C1[OH])[N+](=O)[O-])[N+](=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 0 | 10 | |
Dinitrobenzene isomers | incomplete | This compound group has not yet been assigned a structural definition. | other | 8 | 1 | |
Dinitronaphthalene isomers | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 1 | |
Dinitrophenols | incomplete | This compound group has not yet been assigned a structural definition. | other | 9 | 1 | |
Dinitrotoluenes | incomplete | This compound group has not yet been assigned a structural definition. | other | 15 | 1 | |
DIOXINS & DIOXIN-LIKE COMPOUNDS | incomplete | This compound group has not yet been assigned a structural definition. |
other | 22 | 13 | |
Dithiocarbamates | incomplete | This compound group is defined by the SMARTS string 'C(=[SD1])([ND1])[SD1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 0 | 1 | |
Dodecyl phenols | incomplete | Populated from Swedish EPA http://webapps.kemi.se/flodesanalyser/ |
other | 8 | 4 | |
Erionite | incomplete | This compound group has not yet been assigned a structural definition. | other | 3 | 0 | |
esters of 2,4-D | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 5 | |
esters of mecoprop and of mecoprop-P | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 5 | |
Ethylene amines | incomplete | This compound group is defined by the SMILES string 'C(CN)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 12 | 1 | |
ethylenediammonium O,O-bis(octyl) phosphorodithioate, mixed isomers | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 4 | |
Extract oils (coal), coal-tar residual pyrolysis oils, and other distillate fractions, residues | incomplete | This compound group has not yet been assigned a structural definition. | other | 10 | 0 | |
Extract residues (coal), and other fractions and distillation residues | incomplete | This compound group has not yet been assigned a structural definition. | other | 15 | 0 | |
Extracts (petroleum) and realted distillates and unspecified fractions | incomplete | This compound group has not yet been assigned a structural definition. | other | 26 | 0 | |
Fluoride compounds, Inorganic | in progress | This compound group is defined by the SMILES string '[F]' 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 | 46 | 2 | |
Fluorides | incomplete | This compound group has not yet been assigned a structural definition. | other | 2 | 0 | |
fluoroacetates, soluble | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 2 | |
Fluoroaceticacid, salts | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 2 | |
fluorosilicates | incomplete | This compound group has not yet been assigned a structural definition. |
other | 2 | 0 | |
Foots oil (petroleum) and other treated and untreated Foots oil | incomplete | This compound group has not yet been assigned a structural definition. | other | 6 | 0 | |
Formaldehyde compounds and polymers | complete | 09/11/18 | This compound group was populated by searching ChemIDplus for all compounds whose name contained "formaldehyde". Additionally, it contains the compounds in its subgroups. |
other | 1165 | 2 |
Formaldehyde compounds, Urea formaldehyde based | incomplete | This compound group was populated with chemicals in Pharos with both "urea" and "formaldehyde" in the name. |
other | 164 | 5 | |
Fuel gases | incomplete | This compound group has not yet been assigned a structural definition. | other | 15 | 1 | |
Fuel oils, high-sulfur, Heavy Fuel oil, (and other residual oils) | incomplete | This compound group has not yet been assigned a structural definition. | other | 6 | 0 | |
FURANS | incomplete | This compound group is defined by the SMILES string 'C1=COC=C1'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 0 | 1 | |
Gas oils (oil sand) (and hydrotreated) | incomplete | This compound group has not yet been assigned a structural definition. | other | 2 | 0 | |
Gas oils (petroleum), treated fractions | incomplete | This compound group has not yet been assigned a structural definition. | other | 15 | 0 | |
Gases (petroleum), refined, and recovered Refinery gasses | incomplete | This compound group has not yet been assigned a structural definition. | other | 88 | 0 | |
Gasoline (automotive, refined, processed, recovered, and other unspecified fractions) | incomplete | This compound group has not yet been assigned a structural definition. | other | 8 | 0 | |
Glycidyl ethers | incomplete | This compound group has not yet been assigned a structural definition. The SMILES string "COCC1CO1" captures all glycidyl ethers but is not specific enough as the only filter. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 2 | 2 | |
GLYCOL ETHERS | incomplete | This compound group has not yet been assigned a structural definition. | other | 3479 | 4 | |
Glycol ethers acetate | incomplete | This compound group has not yet been assigned a structural definition. | other | 2 | 0 | |
Glymes | incomplete | This compound group is defined by the SMILES string 'COCCOC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 6 | 0 | |
Gold compounds, inorganic | in progress | This compound group is defined by the SMILES string '[Au]' 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 | 0 | 1 | |
HALONS GROUP | incomplete | This compound group has not yet been assigned a structural definition. | other | 11 | 0 | |
Hexahydromethylphthalic anhydride and its isomers | incomplete | This compound group is defined by the SMILES string 'C1CCC2C(C1)C(=O)OC2=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. This isomer group populated from SIN List 2.1 | other | 5 | 0 | |
Hexahydrophthalic anhydride and isomer group | incomplete | This compound group has not yet been assigned a structural definition. | other | 3 | 0 | |
Hexane isomers | incomplete | This compound group has not yet been assigned a structural definition. | other | 5 | 2 | |
Hexane, 1,6-diisocyanato-, homopolymer, reaction products with alpha-fluoro-omega-2-hydroxyethyl-poly(difluoromethylene), C16-20-branched alcohols and 1-octadecanol | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 1 | |
Highly Fluorinated Substances | incomplete | The chemicals in this list are taken from many sources, including:
|
other | 10784 | 3 | |
highly halogenated, carbon-based materials | incomplete | other | 1171 | 1 | ||
Hydrazines | incomplete | This compound group is populated from its subgroups, which include methylhydrazines, dimethyl hydrazines, and phenylhydrazines https://www.cdc.gov/niosh/topics/cancer/npotocca.html |
other | 97 | 3 | |
Hydrobromofluorocarbons | incomplete | This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/ |
other | 58 | 1 | |
Hydrocarbons, treated and distilled, various fractions and residues | incomplete | This compound group has not yet been assigned a structural definition. | other | 58 | 0 | |
HYDROCHLOROFLUOROCARBONS (HCFC) | incomplete | This compound group has not yet been assigned a structural definition. |
other | 128 | 3 | |
Hydrofluorocarbons (HFC), short-chain | incomplete | This compound group has not yet been assigned a structural definition. | other | 21 | 1 | |
Hydrofluorocarbons (HFCs) | incomplete | This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/ |
other | 30 | 0 | |
Hydroxy-Chlorobiphenyls | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 0 | |
Hydroxylamine salts | in progress | This compound group is defined by the SMILES string '[NH3+]O.[*-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | other | 0 | 1 | |
Inorganic Ammonium Salts | complete | 08/01/18 | This compound group is defined by the SMILES string '[NH4] subtracting [NH4].C'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 275 | 3 |
Inorganic chloramines | incomplete | This compound group has not yet been assigned a structural definition. The following three SMARTS strings would be expected to capture all chloramines but there are unknown errors when searching PubChem [ND1][ClD1] plus [ClD1][ND2][ClD1] plus [ClD1][ND3]([ClD1])[ClD1] For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 3 | 1 | |
Inorganic cyanide compounds | complete | 03/12/20 | This compound group was manually populated with inorganic cyanide compounds. It is based on an entry in Korea's GHS. |
other | 22 | 13 |
Inorganic silver, salts | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 3 | |
Inorganic zinc, salts | in progress | This compound group is defined by the SMILES string '[ZnD0]' subtracting '[ZnD0].C' . For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. |
other | 0 | 2 | |
Ioxynil salts | complete | 07/30/18 | This compound group has not yet been assigned a structural definition. |
other | 11 | 0 |
Iron salts (soluble) | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 1 | |
Isoeugenol Isomers | incomplete | This compound group has not yet been assigned a structural definition. | other | 3 | 1 | |
Jet Fuels, JP-4, JP-5, JP-7 and JP-8 | incomplete | This compound group has not yet been assigned a structural definition. | other | 1 | 0 | |
Lasalocid, salts | incomplete | This compound group has not yet been assigned a structural definition. |
other | 0 | 1 | |
lead compounds 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 | 960 | 57 | |
Lead compounds with the exception of those specified elsewhere in Annex XVII of Regulation (EC) No 1907/2006 | incomplete | This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex. |
other | 960 | 51 | |
LEAD COMPOUNDS, ALKYL | incomplete | This compound group has not yet been assigned a structural definition. One approach would be to use the SMILES string 'C[Pb]' 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. |
other | 110 | 65 | |
LEAD COMPOUNDS, INORGANIC | in progress | This compound group is defined by the SMILES string '[Pb]' 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 | 408 | 56 | |
Lubricating oils (petroleum), various treated, extracted fracions, Baseoil - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 14 | 0 | |
Lubricating oils, - used, distilled, refined used, and treated fractions | incomplete | This compound group has not yet been assigned a structural definition. | other | 7 | 0 | |
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, soluble | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 6 | |
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 | 486 | 45 | |
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 | 129 | 47 | |
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 | 36 | 2 | |
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS | incomplete | This compound group has not yet been assigned a structural definition. | other | 15 | 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 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 | |
Monohalomethanes | complete | This compound group is composed of four chemicals so no substructure search is needed to populate it |
other | 4 | 2 | |
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 | |
Naphtha (petroleum), treated fractions, - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 64 | 0 | |
Naphthenic oils (petroleum), dewaxed light and heavy, Baseoil - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 4 | 0 | |
Natural gas (petroleum), condensates - unspecified | incomplete | This compound group has not yet been assigned a structural definition. | other | 5 | 0 | |
Nickel (soluble compounds) | incomplete | other | 0 | 2 | ||
Nickel acetate similar soluble salts | incomplete | This compound group has not yet been assigned a structural definition. | other | 1 | 27 | |
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 | 0 | |
Nickel borides | incomplete | This compound group has not yet been assigned a structural definition. | other | 5 | 0 | |
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 | 0 | |
NICKEL COMPOUNDS, INSOLUBLE | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 27 | |
NICKEL COMPOUNDS, SOLUBLE | incomplete | This group was populated based on: http://www.osha.gov/SLTC/healthguidelines/nickelsolublecompounds/recognition.html | other | 5 | 28 | |
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 | 0 | |
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 | 0 | |
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 | 0 | |
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 | 0 | |
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 | 0 | |
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 | 0 | |
Nickel phosphides | incomplete | This compound group has not yet been assigned a structural definition. | other | 1 | 0 |