Compound Groups

Compound groups are groups of chemicals that share structural or chemical features. In most cases, hazard lists will assign hazards to individual substances. Compound groups are useful because in some cases, lists will instead identify a group of structurally similar compounds (such as lead compounds) as all having the same hazard. The Pharos staff is in the process of establishing and populating compound groups, and associating warnings from the hazard lists with them. The table below indicates how each compound group is populated, and what is the status of its population.

Compound Groups
COMPOUND GROUP NAME	POPULATION STATUS	DATE POPULATED	DESCRIPTION	PROFILE TYPE	# MEMBERS	# HAZARDS
Crimidine, salts	incomplete		This compound group has not yet been assigned a structural definition.	other	0	1
CRYSTALLINE SILICAS - RESPIRABLE	incomplete		The various forms of crystalline silica are: α-quartz, β-quartz, α-tridymite, β-tridymite, α-cristobalite, β-cristobalite, keatite, coesite, stishovite, and moganite. NIOSH (2002)....Keatite, coesite, stishovite, and moganite are rarely found in nature. The most commonly occurring polymorphs are quartz, cristobalite and tridymite, which are found in rocks and soil. NIOSH Hazard Review: Health Effects of Occupational Exposure to Respirable Crystalline Silica (DHHS (NIOSH) Publication No. 2002–129). Cincinnati, OH, 145 pp. From https://www.ncbi.nlm.nih.gov/books/NBK304370/#	other	8	7
Cyclohexane-1,2-dicarboxylic anhydrides	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.	other	3	1
Di-isodecyl phthalate and metabolite	complete		This compound group has not yet been assigned a structural definition.	other	4	1
Di-n-Octyl Phthalate and metabolites	complete		This compound group has not yet been assigned a structural definition.	other	2	1
Diazonium salts	incomplete		This compound group is defined by the SMILES string 'C=[N+]=[N-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.	other	602	2
DIBENZOFURAN COMPOUNDS	in progress		This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C3=CC=CC=C3O2'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.	other	19	0
Dibutyl phthalate and metabolites	complete		This compound group has not yet been assigned a structural definition.	other	2	1
Dichlorobenzenes	complete		This compound group has not yet been assigned a structural definition.	other	5	6
Dichloroethylenes	complete		This compound group has not yet been assigned a structural definition.	other	6	1
dichloropropanes	complete		This compound group has not yet been assigned a structural definition.	other	17	1
Dicyclohexyl phthalate and metabolite	complete		This compound group has not yet been assigned a structural definition.	other	1	1
Diethyl hexyl phthalate and metabolites	complete		This compound group has not yet been assigned a structural definition.	other	4	1
Diethyl phthalate and metabolite	incomplete		This compound group has not yet been assigned a structural definition.	other	1	1
Diisobutyl phthalate and metabolite	incomplete		This compound group has not yet been assigned a structural definition.	other	1	1
Diisononyl phthalate (DINP) compounds	incomplete		This compound group has not yet been assigned a structural definition.	other	9	14
Dimethyl phthalate and metabolite	incomplete		This compound group has not yet been assigned a structural definition.	other	3	1
Dimethylphenols	incomplete		This compound group has not yet been assigned a structural definition.	other	0	1
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	2
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	3
Erionite	incomplete		This compound group has not yet been assigned a structural definition.	other	3	1
esters of 2,4-D	incomplete		This compound group has not yet been assigned a structural definition.	other	0	4
esters of mecoprop and of mecoprop-P	incomplete		This compound group has not yet been assigned a structural definition.	other	0	4
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	1
Extract residues (coal), and other fractions and distillation residues	incomplete		This compound group has not yet been assigned a structural definition.	other	15	1
Extracts (petroleum) and realted distillates and unspecified fractions	incomplete		This compound group has not yet been assigned a structural definition.	other	26	1
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	1
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	1
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	1161	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	1
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	1
Gas oils (petroleum), treated fractions	incomplete		This compound group has not yet been assigned a structural definition.	other	15	1
Gases (petroleum), refined, and recovered Refinery gasses	incomplete		This compound group has not yet been assigned a structural definition.	other	88	1
Gasoline (automotive, refined, processed, recovered, and other unspecified fractions)	incomplete		This compound group has not yet been assigned a structural definition.	other	8	1
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	1
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	2
Hexahydrophthalic anhydride and isomer group	incomplete		This compound group has not yet been assigned a structural definition.	other	3	1
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: The Swedish Chemicals Agency (KEMI) Report 7-15 Occurrence and use of highly fluorinated substances and alternatives. https://www.kemi.se/en/global/rapporter/2015/report-7-15-occurrence-and-use-of-highly-fluorinated-substances-and-alternatives.pdf Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/	other	10726	2
highly halogenated, carbon-based materials	incomplete			other	243	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	15	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	1
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	1
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	244	2
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	21	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	1
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	47
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	41
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	54
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	48
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, soluble	incomplete		This compound group has not yet been assigned a structural definition.	other	0	5
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	35
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	128	37
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	4
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

COMPOUND GROUP NAME

POPULATION STATUS

DATE POPULATED

DESCRIPTION

PROFILE TYPE

# MEMBERS

# HAZARDS

Crimidine, salts

incomplete

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

other

CRYSTALLINE SILICAS - RESPIRABLE

incomplete

The various forms of crystalline silica are: α-quartz, β-quartz, α-tridymite, β-tridymite, α-cristobalite, β-cristobalite, keatite, coesite, stishovite, and moganite. NIOSH (2002)....Keatite, coesite, stishovite, and moganite are rarely found in nature. The most commonly occurring polymorphs are quartz, cristobalite and tridymite, which are found in rocks and soil.

NIOSH Hazard Review: Health Effects of Occupational Exposure to Respirable Crystalline Silica (DHHS (NIOSH) Publication No. 2002–129). Cincinnati, OH, 145 pp.

From https://www.ncbi.nlm.nih.gov/books/NBK304370/#

other

Cyclohexane-1,2-dicarboxylic anhydrides

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.

other

Di-isodecyl phthalate and metabolite

complete

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

other

Di-n-Octyl Phthalate and metabolites

complete

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

other

Diazonium salts

incomplete

This compound group is defined by the SMILES string 'C=[N+]=[N-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other

602

DIBENZOFURAN COMPOUNDS

in progress

This compound group is defined by the SMILES string 'C1=CC=C2C(=C1)C3=CC=CC=C3O2'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

other

Dibutyl phthalate and metabolites

complete

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

other

Dichlorobenzenes

complete

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

other

Dichloroethylenes

complete

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

other

dichloropropanes

complete

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

other

Dicyclohexyl phthalate and metabolite

complete

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

other

Diethyl hexyl phthalate and metabolites

complete

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

other

Diethyl phthalate and metabolite

incomplete

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

other

Diisobutyl phthalate and metabolite

incomplete

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

other

Diisononyl phthalate (DINP) compounds

incomplete

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

other

Dimethyl phthalate and metabolite

incomplete

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

other

Dimethylphenols

incomplete

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

other

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

Dinitrobenzene isomers

incomplete

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

other

Dinitronaphthalene isomers

incomplete

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

other

Dinitrophenols

incomplete

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

other

Dinitrotoluenes

incomplete

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

other

DIOXINS & DIOXIN-LIKE COMPOUNDS

incomplete

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

other

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

Dodecyl phenols

incomplete

Populated from Swedish EPA

http://webapps.kemi.se/flodesanalyser/

other

Erionite

incomplete

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

other

esters of 2,4-D

incomplete

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

other

esters of mecoprop and of mecoprop-P

incomplete

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

other

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

ethylenediammonium O,O-bis(octyl) phosphorodithioate, mixed isomers

incomplete

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

other

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

Extract residues (coal), and other fractions and distillation residues

incomplete

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

other

Extracts (petroleum) and realted distillates and unspecified fractions

incomplete

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

other

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

Fluorides

incomplete

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

other

fluoroacetates, soluble

incomplete

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

other

Fluoroaceticacid, salts

incomplete

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

other

fluorosilicates

incomplete

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

other

Foots oil (petroleum) and other treated and untreated Foots oil

incomplete

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

other

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

1161

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

Fuel gases

incomplete

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

other

Fuel oils, high-sulfur, Heavy Fuel oil, (and other residual oils)

incomplete

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

other

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

Gas oils (oil sand) (and hydrotreated)

incomplete

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

other

Gas oils (petroleum), treated fractions

incomplete

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

other

Gases (petroleum), refined, and recovered Refinery gasses

incomplete

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

other

Gasoline (automotive, refined, processed, recovered, and other unspecified fractions)

incomplete

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

other

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

GLYCOL ETHERS

incomplete

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

other

3479

Glycol ethers acetate

incomplete

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

other

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

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

HALONS GROUP

incomplete

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

other

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

Hexahydrophthalic anhydride and isomer group

incomplete

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

other

Hexane isomers

incomplete

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

other

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

Highly Fluorinated Substances

incomplete

The chemicals in this list are taken from many sources, including:

The Swedish Chemicals Agency (KEMI) Report 7-15 Occurrence and use of highly fluorinated substances and alternatives. https://www.kemi.se/en/global/rapporter/2015/report-7-15-occurrence-and-use-of-highly-fluorinated-substances-and-alternatives.pdf
Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/

other

10726

highly halogenated, carbon-based materials

incomplete

other

243

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

Hydrobromofluorocarbons

incomplete

This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/

other

Hydrocarbons, treated and distilled, various fractions and residues

incomplete

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

other

HYDROCHLOROFLUOROCARBONS (HCFC)

incomplete

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

other

128

Hydrofluorocarbons (HFC), short-chain

incomplete

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

other

Hydrofluorocarbons (HFCs)

incomplete

This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/

other

Hydroxy-Chlorobiphenyls

incomplete

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

other

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

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

244

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

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

Inorganic silver, salts

incomplete

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

other

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

Ioxynil salts

complete

07/30/18

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

other

Iron salts (soluble)

incomplete

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

other

Isoeugenol Isomers

incomplete

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

other

Jet Fuels, JP-4, JP-5, JP-7 and JP-8

incomplete

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

other

Lasalocid, salts

incomplete

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

other

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

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

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

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

Lubricating oils (petroleum), various treated, extracted fracions, Baseoil - unspecified

incomplete

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

other

Lubricating oils, - used, distilled, refined used, and treated fractions

incomplete

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

other

magnesium alkyls

incomplete

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

other

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

Malachite green salts

incomplete

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

other

Manganese Compounds, soluble

incomplete

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

other

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

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

128

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

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

METHYLENE DIPHENYL DIISOCYANATE (MDI) COMPOUNDS

incomplete