COMPOUND GROUP NAME | POPULATION STATUS | DATE POPULATED | DESCRIPTION | PROFILE TYPE | # MEMBERS | # HAZARDS |
---|---|---|---|---|---|---|
HBCD ISOMERS (US EPA TRI PBTs) | incomplete | This compound group has not yet been assigned a structural definition. |
5 | 1 | ||
HBCDD / HBCD isomers | complete | 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.
|
structure | 32 | 11 | |
Heterocyclic Amines (Selected, US NTP) | incomplete | This list is populated from https://ntp.niehs.nih.gov/pubhealth/roc/listings/h/heterocyclic/summary/index.html: 2-Amino-3,4-dimethylimidazo [4,5-f]quinoline (MeIQ) - CASRN 77094-11-2 |
fixed list | 3 | 0 | |
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 | 7 | |
hexachloroplatinates | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 1 | 1 | |
hexachloroplatinates 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 | 7 | ||
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 | ||
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 | 86 | 18 | |
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 | |
Hydrofluoric acid, its normal salts, its complexes and hydrofluorides | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
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 | |
Hydrofluoroolefins (HFOs) | incomplete | This compound group does not have a definition yet. |
structure | 3 | 0 | |
Hydrogen cyanide (HCN) and cyanide salts (CN salts) | incomplete | This compound group is populated by the 5 CASRN listed in the US EPA IRIS review Hydrogen Cyanide and Cyanide Salts (CASRN Various) at https://cfpub.epa.gov/ncea/iris/iris_documents/documents/subst/0060.htm. This IRIS document is reference 5 in the Prop 65 listing at https://oehha.ca.gov/media/downloads/proposition-65/chemicals/032213cnisormadl.pdf |
fixed list | 5 | 15 | |
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 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 compounds of mercury with the exception of mercuric sulphide and 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. |
120 | 54 | ||
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 | |
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 | 3 | |
Iron Oxides (MAK list of 4) | complete | This compound group is populated from the MAK list. |
fixed list | 6 | 1 | |
Iron salts (soluble) | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 1 | |
Iron-Zinc compounds | incomplete | This compound group has not yet been assigned a structural definition. |
structure | 3 | 9 | |
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 carbonates | incomplete | This compound group has not yet been assigned a structural definition. | structure | 0 | 56 | |
LEAD COMPOUNDS | in progress | This compound group is defined by the SMILES string '[Pb]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. | element | 1143 | 49 | |
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 | |
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 | 52 | |
Lead Compounds, Soluble | incomplete | This Compound Group is populated from a list provided in the National Toxicology Program's 14th Report on Carcinogens at https://ntp.niehs.nih.gov/ntp/roc/content/profiles/lead.pdf. "Lead compounds may be divided between those compounds that are relatively soluble in water and those that are relatively insoluble in water. Compounds are considered soluble or insoluble based on the following criteria: (1) If a solubility constant (Ksp) is available, a compound with a value greater than or equal to the Ksp for lead chloride (1 × 10–4) is considered soluble. (2) If a Ksp is not available, a compound is considered soluble if more than 2 g of the compound dissolves in 100 mL of water. (3) If no numeric solubility data are available, the compounds are considered soluble or insoluble according to the general rules of solubility. The major soluble lead compounds are lead acetate, lead acetate trihydrate, lead chloride, lead nitrate, and lead subacetate" |
6 | 50 | ||
Lead sulphates | incomplete | This compound group has not yet been assigned a structural definition. | structure | 0 | 56 | |
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 | 96 | 17 | |
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 | 77 | 23 | |
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 | |
Lysergide and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 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, soluble | incomplete | This compound group has not yet been assigned a structural definition. | other | 0 | 6 | |
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 | 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 | 1482 | 43 | |
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, 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 | 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 | |
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 | 47 | |
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 | 997 | 44 | |
Mercury, organic compounds (MAK) | complete | 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 |
structure | 965 | 46 | |
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 | |
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 | |
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 | |
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 | |
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 | complete | 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. |
structure | 398 | 39 | |
METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS | incomplete | This compound group has not yet been assigned a structural definition. | other | 15 | 3 | |
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 | 7 | |
Methylphenidate and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
methylphenylenediamines, their n- substituted derivatives and their salts | 8 | 1 | ||||
Methyprylon and its salts | incomplete | This compound group has not yet been assigned a structural definition. | structure | 1 | 1 | |
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 | 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 | 21 | |
Monohalomethanes | complete | This compound group is composed of four chemicals so no substructure search is needed to populate it |
other | 4 | 2 | |
Monometharsonic acids | complete | 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.
|
structure | 34 | 39 | |
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 | 19 | |
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-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 | ||||
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 | 1 | |
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 |