Compound Groups

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 compound group is composed of the 5 isomers not explicitly included in Annex VI of Regulation (EC) No 1272/2008 (CLP Regulation). Total number of isomers: monochloroanilines (3 isomers), dichloroanilines (6 isomers), trichloroanilines (6 isomers), tetrachloroanilines (3 isomers) and pentachloroaniline (1 isomer). 

• 3,4-dichloroaniline
• 3,5-dichloroaniline
• 2,3,5-trichloroaniline
• 2,3,6-trichloroaniline
• 2,3,4,6-tetrachloroaniline

The following isomers are not included, because they are listed in the Annex as of 7/9/19:

• 2-chloroaniline
• 3-chloroaniline
• 4-chloroaniline
• 2,3-dichloroaniline
• 2,4-dichloroaniline
• 2,5-dichloroaniline
• 2,6-dichloroaniline
• 3,4-dichloroaniline
• 3,5-dichloroaniline
• 2,4,5-trichloroaniline
• 2,3,4-trichloroaniline
• 3,4,5-trichloroaniline
• 2,4,6-trichloroaniline
• 2,3,4,5-tetrachloroaniline
• 2,3,5,6-tetrachloroaniline
• Pentachloroaniline

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

List extracted from Annex 1 of 

Dossier prepared in support for a nomination of PFOS to the UN-ECE LRTAP Protocol and the Stockholm Convention

The dossier is prepared by the Swedish Chemicals Inspectorate (KemI) and the Swedish EPA, Sweden August 2004

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

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

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

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 is populated from Apple's Regulated Substances Specification

This compound group is populated by selecting halogenated solvents (excluding salts) from GSPI's Six Classes of Problematic Chemicals - Some Solvents List.

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
2-Amino-3,8-dimethylimidazo [4,5-f]quinoxaline (MeIQx) - CASRN 77500-04-0
2-Amino-1-methyl-6- phenylimidazo [4,5-b]pyridine (PhIP) - CASRN 105650-23-5

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 the Google Manufacturing Restricted Substances Specification (v1.0) (TTD_3549)

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

This compound group is populated from the MAK list.

ECHA defined chemical group

ECHA defined chemical group

This list was copied from https://comptox.epa.gov/dashboard/chemical_lists/NHANES2019

This compound group has been populated using subgroups listed by MAK Commission of Germany.

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

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

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 group is populated from the list at https://biomonitoring.ca.gov/chemicals/perfluorochemicals-pfcs

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

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

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

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.

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 populated from Apple's Regulated Substances Specification

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 populated from Apple's Regulated Substances Specification

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 is populated from Apple's Regulated Substances Specification

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

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

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

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

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

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

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

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

Strong acid salts are listed at https://comptox.epa.gov/dashboard/dsstoxdb/mixture_search?cid=1798

ECHA defined chemical group

This compound group is defined and populated from ECHA's Substance Infocard for Salts of 4,4'-dianiline https://echa.europa.eu/substance-information/-/substanceinfo/100.239.146

ECHA defined chemical group

This compound group is populated from the List of Substances with MAK & BAT Values & Categories at http://onlinelibrary.wiley.com/store/10.1002/9783527812127.oth/asset/oth.pdf?v=1&t=jasibday&s=5ca2bde2067c57e83f4b040bd5cd056eda4714b7

Populated from "Table 3 : Number of substances with a harmonised classification as skin sensitisers or with skin sensitising concern (included in list of concern) including biocidal substances" in Annex B.1.1. Name and other identifiers of the substance(s) of ANNEX XV RESTRICTION REPORT PROPOSAL FOR: skin sensitising substances.

Includes CLP Skin sensitiser 1,1A, 1B and 24 Substances without an harmonised classification but of skin sensitising concern

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

The citrate salt appears to be the only commonly available salt

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

CASRN were manually assigned based on the chemical list at https://www.cdc.gov/exposurereport/pdf/Report_Chemical_List-508.pdf

The reports are available at https://www.cdc.gov/exposurereport/index.html

Executive summary: https://www.cdc.gov/exposurereport/pdf/FourthReport_ExecutiveSummary.pdf

Spreadsheet indicating which chemicals have not been assigned CASRN / included: https://docs.google.com/spreadsheets/d/1cUDY8uAy7lUdYpJ4iGw7bC2sVq23k1A9BhEEHaPqLSw/edit#gid=575529260

ECHA defined chemical group

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

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

This compound group is defined by a substructure search of PubChem the SMILES/SMARTS string "[CH1]2=[CH1][CH1]=C1[CH1]=C([CH1]=[CH1]C1=[CH1]2)[ND1]". 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.

This compound group is defined by the SMILES string 'C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group is defined by the SMILES string 'C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group is defined by the SMILES string 'C1=CC(=CC=C1CC2=CC=C(C=C2)N)N'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

This compound group is defined by the SMILES/SMARTS string 'OC(=O)[CD2]=[CD1]' and limited to compounds with a molecular weight < 200 Da. The molecular weight cutoff is arbitrary, but is intended to capture the bulk of the compounds with potential to be used commercially / as monomers without including an overwhelming number of compounds. 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 compound group has not yet been assigned a structural definition.

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

This compound group is defined by the SMILES/SMARTS string "[OD1][As](=[OD1])([OD1])[OD1]" 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.