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DL-Methionine methylsulfonium chloride

PubChem CID
14220
Structure
DL-Methionine methylsulfonium chloride_small.png
DL-Methionine methylsulfonium chloride_3D_Structure.png
Molecular Formula
Synonyms
  • DL-Methionine methylsulfonium chloride
  • 3493-12-7
  • SULFONIUM, (3-AMINO-3-CARBOXYPROPYL)DIMETHYL-, CHLORIDE
  • DL-Methionine methylsulfonium (chloride)
  • (3-Amino-3-carboxypropyl)dimethylsulfonium Chloride
Molecular Weight
199.70 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
DL-Methionine methylsulfonium chloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Met(S-Me)-OH.Cl-
Sequence
X

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3-amino-3-carboxypropyl)-dimethylsulfanium;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

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

3.1.4 SMILES

C[S+](C)CCC(C(=O)O)N.[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C6H14NO2S.Cl
C6H14ClNO2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

3493-12-7

3.3.2 Deprecated CAS

1086685-49-5, 41844-44-4
1086685-49-5

3.3.3 European Community (EC) Number

3.3.4 UNII

3.3.5 ChEMBL ID

3.3.6 DSSTox Substance ID

3.3.7 Wikidata

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • DL-Met-S-methylsulfonium chloride
  • DL-methionine-S-methylsulfonium chloride
  • methionylmethylsulfonium chloride
  • MMSC

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
199.70 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
199.0433776 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
199.0433776 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
64.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
116
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
1
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4.2 Chemical Classes

4.2.1 Food Additives

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 1H NMR Spectra

Instrument Name
Varian A-60
Source of Sample
Fluka Chemie AG, Buchs, Switzerland
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.1.2 13C NMR Spectra

Source of Sample
Fluka AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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5.2 IR Spectra

5.2.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
Fluka Chemie AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Technique
KBr WAFER
Source of Sample
Fluka Chemie AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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7 Chemical Vendors

8 Food Additives and Ingredients

8.1 FDA Substances Added to Food

Used for (Technical Effect)
FLAVORING AGENT OR ADJUVANT
FEMA Number
3445
GRAS Number
9
JECFA Flavor Number
1427

9 Use and Manufacturing

9.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride (1:1): INACTIVE

10 Safety and Hazards

10.1 Hazards Identification

10.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports. Pictograms displayed are for < 0.1% (0 of 2) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 2 of 2 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 0 notifications provided by 0 of 2 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

10.1.2 Hazard Classes and Categories

Not Classified

10.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (.+-.)-

10.3 Other Safety Information

Chemical Assessment
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

11 Literature

11.1 Consolidated References

11.2 NLM Curated PubMed Citations

11.3 Chemical Co-Occurrences in Literature

11.4 Chemical-Disease Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 Chemical Co-Occurrences in Patents

12.3 Chemical-Disease Co-Occurrences in Patents

12.4 Chemical-Gene Co-Occurrences in Patents

13 Biological Test Results

13.1 BioAssay Results

14 Taxonomy

15 Classification

15.1 MeSH Tree

15.2 ChemIDplus

15.3 UN GHS Classification

15.4 NORMAN Suspect List Exchange Classification

15.5 EPA DSSTox Classification

15.6 EPA TSCA and CDR Classification

15.7 EPA Substance Registry Services Tree

16 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (.+-.)-
    https://services.industrialchemicals.gov.au/search-assessments/
    Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (.+-.)-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. 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/
    DL-Methionine methylsulfonium chloride
    https://commonchemistry.cas.org/detail?cas_rn=3493-12-7
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    DL-Methionine methylsulfonium chloride
    https://comptox.epa.gov/dashboard/DTXSID6046713
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. 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
    (±)-(3-amino-3-carboxypropyl)dimethylsulphonium chloride
    https://echa.europa.eu/substance-information/-/substanceinfo/100.020.442
    (±)-(3-amino-3-carboxypropyl)dimethylsulphonium chloride (EC: 222-484-4)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/13128
  7. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  8. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  9. FDA Substances Added to Food
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  10. Natural Product Activity and Species Source (NPASS)
  11. SpectraBase
    DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULFONIUM CHLORIDE
    https://spectrabase.com/spectrum/GD8MnXNLxYj
    DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULFONIUM CHLORIDE
    https://spectrabase.com/spectrum/GNkDFHtelcD
    DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULFONIUM CHLORIDE
    https://spectrabase.com/spectrum/GVEOc27trNw
    DL-(3-amino-3-carboxypropyl)dimethylsulfonium chloride
    https://spectrabase.com/spectrum/DudleR1aNFr
  12. Wikidata
    DL-methylmethionine chloride
    https://www.wikidata.org/wiki/Q27262729
  13. PubChem
  14. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    methionylmethylsulfonium chloride
    https://www.ncbi.nlm.nih.gov/mesh/67081145
  15. GHS Classification (UNECE)
  16. 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/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  17. EPA Substance Registry Services
CONTENTS