Compound Groups

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

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.

C2C v4

This compound group includes a list of dyes associated with the Color Index list and associated identifiers. It is mainly populated from Comptox's "LIST: Color Index (C.I.) Dyes" and a few others manually added.

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?".

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

ECHA defined chemical group

ECHA defined chemical group

ECHA defined chemical group

ECHA defined chemical group

ECHA defined chemical group

ECHA defined chemical group

ECHA defined chemical group

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

ECHA chemical group parent: covering well-defined substances and UVCB substances, polymers and homologues

ECHA chemical group parent: substances with a linear and/or branched alkyl chain with a carbon number of 9 covalently bound in position 4 to phenol, covering also UVCB- and well-defined substances which include any of the individual isomers or a combination thereof

ECHA chemical group parent: including cis- and trans- stereo isomeric forms and all possible combinations of the isomers

with ≥ 0.3% of dihexyl phthalate (EC No. 201-559-5)

ECHA chemical group parent

covering any of its individual anti- and syn-isomers or any combination thereof

ECHA chemical group parent

ECHA chemical group parent

ECHA chemical group parent

substances with a linear and/or branched alkyl chain with a carbon number of 7 covalently bound predominantly in position 4 to phenol, covering also UVCB- and well-defined substances which include any of the individual isomers or a combination thereof

ECHA chemical group parent

substances with a linear and/or branched alkyl chain with a carbon number of 9 covalently bound in position 4 to phenol, ethoxylated covering UVCB- and well-defined substances, polymers and homologues, which include any of the individual isomers and/or combinations thereof

ECHA chemical group parent

full chemical name: 5-sec-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane [1], 5-sec-butyl-2-(4,6-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane [2]

ECHA chemical group parent

ECHA chemical group parent

ECHA chemical group parent

Hexabromocyclododecane (HBCDD) and all major diastereoisomers identified

UVCB substances consisting of more than or equal to 80% linear chloroalkanes with carbon chain lengths within the range from C14 to C17

ECHA chemical group parent

ECHA chemical group parent

ECHA chemical group parent

ECHA chemical group parent

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

with ≥0.1% w/w 4-heptylphenol, branched and linear (4-HPbl)

ECHA chemical group parent

ECHA chemical group parent

This compound group was populated from existing compound groups for the Cradle to Cradle (C2C) RSL.

This compound group was populated using a substructure search of PubChem using the SMILES string [Au].

This compound group is from the C2C V4 RSL.

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 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 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 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 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)

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)

This compound group is populated from multiple sources, including the AZODYES chemical list at https://comptox.epa.gov/dashboard/chemical_lists/AZODYES.

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

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

This compound group was populated by a manual search.

This compound group is populated from a list of chemicals in an ECHA Investigation Report - Formaldehyde and Formaldehyde Releasers as well as manual searches. Report downloaded from https://echa.europa.eu/documents/10162/13641/annex_xv_report_formaldehyde_en.pdf/58be2f0a-7ca7-264d-a594-da5051a1c74b

149-44-0 (Sodium formaldehyde sulfoxylate) was added based on suggestion by GreenSeal, citing https://pubchem.ncbi.nlm.nih.gov/compound/Sodium-hydroxymethanesulfinate and https://www.fishersci.com/store/msds?partNumber=AC149190250&productDescription=SODIUM+FORMALDEHYDESULFO+25KG&vendorId=VN00032119&countryCode=US&language=en 

This compound group was manually populated with inorganic cyanide compounds. It is based on an entry in Korea's GHS.

This compound group is populated from a list of soluble Barium compounds in https://www.atsdr.cdc.gov/toxprofiles/tp24-c4.pdf.

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.

Aristolochic Acid I and II are the most common.

https://pubchem.ncbi.nlm.nih.gov/source/hsdb/7179

This compound group was populated from a manual search of the Pharos database. 

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

The citrate salt appears to be the only commonly available salt

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 compound group is populated by its subgroups, including 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 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 was populated by searching ChemIDplus for all compounds whose name contained "formaldehyde". Additionally, it contains the compounds in its subgroups. 

This compound group is defined by the SMILES string '[Ge]'. 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 '[Mn]'. 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 '[Mo]'. 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 '[BaD0]'. 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 '[NH4] subtracting [NH4].C'. 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 '[Ce]'. 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 '[Tl]'. 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 '[CH3][Sn]([CH3])', then subtracting compounds with 3+ methyl ligands. 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 '[CH]1=[CH][CH]=C([CH]=[CH]1)[Sn](C2=[CH][CH]=[CH][CH]=[CH]2)'. 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 '[Sn][CH3]' subtracting compounds with 2+ methyl ligands. 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 '[CH]1=[CH][CH]=C([CH]=[CH]1)[Sn]', then subtracting compounds matching diphenyltin. 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 '[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 string 'C[Sb]'. 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.

Group members were obtained from IARC VOL.: 82 (2002) (p. 171)