Compound Groups

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

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

ECHA chemical group parent

This compound group was populated using a list of chemicals that are reportable under the MA Toxics Use Reduction Act (TURA). See https://www.mass.gov/guides/massdep-toxics-use-reduction-program#-listed-chemicals- for more information.

This compound group was populated using a list of chemicals that are reportable under the MA Toxics Use Reduction Act (TURA). See https://www.mass.gov/guides/massdep-toxics-use-reduction-program#-listed-chemicals- for more information.

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.

https://www.canada.ca/en/environment-climate-change/services/national-pollutant-release-inventory/report/sector-specific-tools-calculate-emissions/list-nonylphenol-ethoxylates.html

https://www.epa.gov/toxics-release-inventory-tri-program/addition-npes-category-tri-list-proposed-rule

http://echa.europa.eu/documents/10162/f24cf2d8-11d5-4495-9e18-065b34e94e0b

https://echa.europa.eu/information-on-chemicals/cl-inventory-database

https://pubchem.ncbi.nlm.nih.gov/

http://www.gadsl.org/

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

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

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

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

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.

ECHA chemical group parent

This compound group is populated by its subgroups.

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

This compound group is populated from "A Class Approach to Hazard Assessment of Organohalogen Flame Retardants" by National Academies of Sciences, Engineering, and Medicine. The committee identified a set of 1073 analogue compounds as "expanded set" based on combined functional, structural, and predicted bioactivity information.

The subclasses from the seed list used to expand this list are also in Pharos:

• Polyhalogenated alicycles (NAS OFR subclass)
• Polyhalogenated aliphatic carboxylate (NAS OFR subclass)
• Polyhalogenated aliphatic chains (NAS OFR subclass)
• Polyhalogenated benzene alicycles (NAS OFR subclass)
• Polyhalogenated benzene aliphatics and functionalized (NAS OFR subclass)
• Polyhalogenated benzenes (NAS OFR subclass)
• Polyhalogenated bisphenol aliphatics and functionalized (NAS OFR subclass)
• Polyhalogenated carbocycles (NAS OFR subclass)
• Polyhalogenated diphenyl ethers (NAS OFR subclass)
• Polyhalogenated organophosphates (NAS OFR subclass)
• Polyhalogenated phenol derivatives (NAS OFR subclass)
• Polyhalogenated phenol-aliphatic ethers (NAS OFR subclass)
• Polyhalogenated phthalates/benzoates/imides (NAS OFR subclass)
• Polyhalogenated triazines (NAS OFR subclass)

This compound group is populated from combined lists of organophosphorous flame retardants and only includes those that are organophosphate esters. This list is affiliated with Cradle to Cradle Certified® and Green Science Policy Institute.

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.

This compound group is populated from lists of organophosphorous / organophosphate flame retardants from multiple commercial and academic sources.

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

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

ECHA chemical group parent

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/.

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/.

This compound group was populated by a manual search.

This compound group is populated from Apple's Regulated Substances Specification

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

This compound group is populated from Apple's Regulated Substances Specification

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

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

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

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[OD1] plus C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O]C(C)=O". The setting "Remove any explicit hydrogens before searching" was deselected from each substructure search. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

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

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

This group is populated by:

• Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ 
• PFAS Master List of PFAS Substances (https://comptox.epa.gov/dashboard/chemical-lists/PFASMASTER), a consolidated list of PFAS substances compiled by the EPA and includes the EPA research list of PFAS compiled from internal, literature, and public sources; complete list of DMSO-solubilized PFAS in EPA's ToxCast inventory; a prioritized subset of the larger ToxCast chemical inventory; a list of chemicals procured but found to be insoluble in DMSO above 5mM; the OECD New Comprehensive Global Database; KEMI Swedish Chemicals Agency Report; compilation by community effort in 2015; structure-based Markush PFAS categories (capabilities under development); PFAS structures containing a specific defined substructures; and PFAS chemicals without explicit structures (polymers and other UVCB chemicals)
• Members of subgroups

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/.

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

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

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

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/.

This group is populated from the list at https://biomonitoring.ca.gov/chemicals/perfluorochemicals-pfcs. Biomonitoring CA references the PFAS definition from Buck et al. (2011).

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/.

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

This compound group has not yet been formally defined.

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

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

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

ECHA defined chemical group

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

ECHA chemical group parent

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

This compound group is defined by the SMILES/SMARTS string "C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F" 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.

This compound group was populated from the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

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

Compounds that contain one of the following groups: C8F17SO2-, C8F17SO3- or C8F17SO2N-.

Salts of perfluorooctanoic acid (PFOA).

This compound group is defined by the SMILES string 'C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

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

This compound group is defined by the SMILES string '[O-]S(=O)(=O)OOS(=O)(=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. Persulfate salts populated per SIDS Initial Assessment Report For SIAM 20 http://www.chem.unep.ch/irptc/sids/oecdsids/Persulfates.pdf

EPA's Partially Exempt Petroleum Process Streams list

from EPA's Chemical Data Reporting: https://www.epa.gov/chemical-data-reporting/partially-exempt-petroleum-process-streams

OECD's Comprehensive Global Database of PFASs

This compound group is populated from EPAPFASIV's list. EPA filtered several publicly available PFAS lists to exclude most high (>500) and low (<50) molecular weight compounds, aromatic compounds, metal-containing compounds, and chemicals with a low ratio of fluorine to carbon. The PFAS chemicals in this list are in the current inventory found to be soluble in DMSO.

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

ECHA chemical group parent

full name: Phenol, alkylation products (mainly in para position) with C12-rich branched alkyl chains from oligomerisation, covering any individual isomers and/ or combinations thereof (PDDP)

ECHA chemical group parent

EPA's background information about PBT define this compound group as a family of structures in which each of the three aryl groups have at least one isopropyl group: Tris(3-isopropylphenyl) phosphate, Tri(isopropylphenyl) phosphate, Tri(4-isopropylphenyl) phosphate