Compound Groups

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)
• PFAS Structure Lists (PFASSTRUCT) and PFAS chemicals without explicit structures (PFASDEV). A consolidated list of PFAS substances compiled by EPA, a newer version of PFAS Master List of PFAS Substances.
• 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

From Comptox Dashboard's PFASDEV list, including polymers and other UVCB chemicals. The PFASSTRUCT (EXPLICIT STRUCTURES) AND PFASDEV (UVCB CHEMICALS) supersedes the retired PFAS Master List of PFAS Substances (https://comptox.epa.gov/dashboard/chemical-lists/PFASMASTER).

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.

From Comptox Dashboard's PFASSTRUCT list. The PFASSTRUCT (EXPLICIT STRUCTURES) AND PFASDEV (UVCB CHEMICALS) supersedes the retired PFAS Master List of PFAS Substances (https://comptox.epa.gov/dashboard/chemical-lists/PFASMASTER).

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

This compound group is defined by the SMILES string '[As][CH]1=[CH][CH]=C([CH]=[CH]1)'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

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

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

Chemicals that generate reactive species (free radicals, cations, anions) when exposed to a radiation (UV or visible light), initiating a chemical reaction with monomers to trigger a polymerization reaction. Photointiators are typically used in processes like UV curing for coatings, adhesives and inks.

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

This compound group is defined by a substructure search of PubChem using the SMILES string 'COC(=O)c1[cH][cH][cH][cH]c1C(=O)OC'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group is populated with ChemForward's inadvertent PCB (iPCB) Pigment Resources - pigments with "Yes" for "Contains Chlorine?" or a "Yes" for "Manufactured using chlorine solvent?".

This compound group is defined by the SMILES string 'C1CNCCN1'. 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 was populated from the 2016 GADSL list at http://www.gadsl.org/

list of PBBs from Comptox organized by number of bromine atoms from subgroups

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

list of PBDEs from Comptox organized by number of bromine atoms from subgroups

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

This compound group was populated from the 2016 GADSL list at 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 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 has not yet been assigned a structural definition.

This list is drawn from:

• ATSDR profile.
• The OSPAR List of Substances of Possible Concern PAH list
• US EPA PAH factsheet

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 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 National Academies of Science report "A Class Approach to Hazard Assessment of Organohalogen Flame Retardants (2019)" available at https://www.nap.edu/catalog/25412/a-class-approach-to-hazard-assessment-of-organohalogen-flame-retardants

This compound group is populated from a National Academies of Science report "A Class Approach to Hazard Assessment of Organohalogen Flame Retardants (2019)" available at https://www.nap.edu/catalog/25412/a-class-approach-to-hazard-assessment-of-organohalogen-flame-retardants