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Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-

PubChem CID
105443
Structure
Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-_small.png
Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-_3D_Structure.png
Molecular Formula
Synonyms
  • 68957-31-3
  • Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-
  • N-Ethyl-N-((undecafluoropentyl)sulphonyl)glycine
  • N-ethyl-N-[(undecafluoropentyl)sulphonyl]glycine
  • Glycine, N-ethyl-N-((undecafluoropentyl)sulfonyl)-
Molecular Weight
435.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H8F11NO4S/c1-2-21(3-4(22)23)26(24,25)9(19,20)7(14,15)5(10,11)6(12,13)8(16,17)18/h2-3H2,1H3,(H,22,23)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MJELJHFNXRAPHF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C5F11SO2N(C2H5)CH2COOH
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173
C9H8F11NO4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
434.99983869 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
434.99983869 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
83.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
637
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 PFAS

PFAS -> Other/unspecified
S9 | PFASTRIER | PFAS Suspect List of fluorinated substances from X. Trier and colleagues | DOI:10.5281/zenodo.2621988
S14 | KEMIPFAS | PFAS Highly Fluorinated Substances List from KEMI | DOI:10.5281/zenodo.2621524
S89 | PRORISKPFAS | List of PFAS Compiled from NORMAN SusDat | DOI:10.5281/zenodo.5769582
PFAS -> Perfluoroalkane sulfonyl fluoride (PASF)-based substances
S80 | PFASGLUEGE | Overview of PFAS Uses | DOI:10.5281/zenodo.5029173
PFAS (N-ethyl perfluoropentane sulfonamido acetic acid, n=5)
S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies from Liu et al 2019 | DOI:10.5281/zenodo.2656744
PFAS -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Use Classification

PFAS (N-ethyl perfluoropentane sulfonamido acetic acid, n=5)
S46 | PFASNTREV19 | List of PFAS reported in Non-Target HRMS Studies from Liu et al 2019 | DOI:10.5281/zenodo.2656744
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
S25 | OECDPFAS | List of PFAS from the OECD | DOI:10.5281/zenodo.2648775

6.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Glycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]-: INACTIVE
EPA TSCA Regulatory Flag
S - indicates a substance that is identified in a final Significant New Use Rule.

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Classification

9.1 ChemIDplus

9.2 NORMAN Suspect List Exchange Classification

9.3 EPA DSSTox Classification

9.4 EPA TSCA and CDR Classification

9.5 PFAS and Fluorinated Organic Compounds in PubChem

9.6 EPA Substance Registry Services Tree

9.7 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    N-Ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]glycine
    https://commonchemistry.cas.org/detail?cas_rn=68957-31-3
  2. ChemIDplus
    Glycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0068957313
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Glycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    N-Ethyl-N-((undecafluoropentyl)sulphonyl)glycine
    https://comptox.epa.gov/dashboard/DTXSID5071888
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    N-ethyl-N-[(undecafluoropentyl)sulphonyl]glycine
    https://echa.europa.eu/substance-information/-/substanceinfo/100.066.644
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    Glycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)sulfonyl]-
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  8. Wikidata
    Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]-
    https://www.wikidata.org/wiki/Q81999718
  9. PubChem
  10. EPA Substance Registry Services
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  12. PATENTSCOPE (WIPO)
CONTENTS