Compound Groups

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

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

This compound group includes both commercially relevant compounds such as Hydrogen Cyanide, Sodium Cyanide, Potassium Cyanide, and Calcium Cyanide, as well as cyanide salts that are less common. 

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

This compound group is defined by the SMILES string '[CH3][As](=O)([CH3])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 '[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.

ECHA chemical group parent

ECHA chemical group parent

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

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

Includes chemicals from https://www.portlandoregon.gov/water/article/28482

1-Chlorobutane (CAS 109-69-3) added by suggestion of GreenSeal citing https://pubchem.ncbi.nlm.nih.gov/compound/1-Chlorobutane#section=Use-Classification

Hexabromocyclododecane (HBCDD) and all major diastereoisomers identified

ECHA chemical group parent

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

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

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

This compound group is populated from the MAK list.

This compound group is defined by the SMARTS string "[NX2:2]=[C:1]=[OX1:3]". For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification.

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.

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 defined chemical group

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 composed of four chemicals so no substructure search is needed to populate it

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 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.

ECHA chemical group parent

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.

ECHA chemical group parent

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.

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

ECHA chemical group parent

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

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

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

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 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 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 defined by the SMARTS string ([NX2:2]=[C:1]=[OX1:3].[NX2:2]=[C:1]=[OX1:3]), subtracting any compounds whose name contains "polymer". This SMARTS search unfortunately captures polymers made from isocyanates, because their structures are often represented by individual monomers. For more information on SMARTS, see https://en.wikipedia.org/wiki/Smiles_arbitrary_target_specification.

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

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

ECHA chemical group parent

ECHA defined chemical group

The IARC monograph Auramine and Auramine Production in volume 99 lists the following commercially relevant salts: sulfate, nitrate, nitrite, acetates, propionates, bromides, iodides, salts of alkyl-, aralkyl-, or arylsulfonic acids, thiocyanates, and phosphates. CASRN were found for sulfate, nitrate and acetate.

https://monographs.iarc.fr/wp-content/uploads/2018/06/mono99-9.pdf

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

The citrate salt appears to be the only commonly available salt

This compound group is defined by the SMILES string '[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][Sn]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]', then subtracting compounds with 2+ octyl 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 '[Tl]'. 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 composed of four chemicals so no substructure search is needed to populate it

ECHA defined chemical group

Aluminosilicate Refractory Ceramic Fibres are fibres covered by index number 650-017-00-8 in Annex VI, part 3, table 3.1 of Regulation (EC) No 1272/2008 of the European Parliament and of the Council of 16 December 2008 on classification, labelling and packaging of substances and mixtures, and fulfil the three following conditions:  a) oxides of aluminium and silicon are the main components present (in the fibres) within variable concentration ranges b) fibres have a length weighted geometric mean diameter less two standard geometric errors of 6 or less micrometres (µm) c) alkaline oxide and alkali earth oxide (Na2O+K2O+CaO+MgO+BaO) content less or equal to 18% by weight.

ECHA chemical group parent

ECHA defined 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 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.