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Acid Green 50

PubChem CID
91525
Structure
Acid Green 50_small.png
Acid Green 50_3D_Structure.png
Molecular Formula
Synonyms
  • Acid green 50
  • 3087-16-9
  • Green S
  • Lissamine Green B
  • Food Green S
Molecular Weight
576.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acid Green 50.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-3-hydroxynaphthalene-2,7-disulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

WDPIZEKLJKBSOZ-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H25N2NaO7S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

3087-16-9

2.3.2 Deprecated CAS

3011-59-4, 82905-01-9

2.3.3 European Community (EC) Number

221-409-2

2.3.4 UNII

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 Wikidata

2.3.8 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • acid green 50
  • C.I. 44090
  • green 5
  • Green S
  • lissamine green B
  • wool green 5

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
576.6 g/mol
Reference
Computed by PubChem 2.2 (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
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
576.10008777 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
576.10008777 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
158 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1140
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Dark blue or dark green powder or granules

3.3 Chemical Classes

3.3.1 Drugs

3.3.1.1 Animal Drugs
Pharmaceuticals -> UK Veterinary Medicines Directorate List
S104 | UKVETMED | UK Veterinary Medicines Directorate's List | DOI:10.5281/zenodo.7802119

3.3.2 Cosmetics

Hair dyeing; Cosmetic colorant
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

4 Spectral Information

4.1 UV Spectra

Maximum in water at ca. 632 nm

4.2 IR Spectra

4.2.1 FTIR Spectra

Instrument Name
Bruker IFS 85
Technique
KBr-Pellet
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

4.2.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
199583
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Food Additives and Ingredients

7.1 Food Additive Classes

JECFA Functional Classes
Food Additives -> COLOUR;

7.2 Food Additive Definition

EU Food Additive Definition
Green S consists essentially of sodium N-[4-[[4-(dimethylamino)phenyl] 2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium and subsidiary colouring matters together with sodium chloride and/or sodium sulphate as the principal uncoloured compounds.; Green S is described as the sodium salt. The calcium and the potassium salt are also permitted.

7.3 Evaluations of the Joint FAO / WHO Expert Committee on Food Additives - JECFA

Chemical Name
GREEN S
Evaluation Year
1974
ADI
NO ADI ALLOCATED
Comments
Previous temporary ADI withdrawn.

8 Use and Manufacturing

8.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

8.1.1 Use Classification

Food additives
Food Additives -> COLOUR; -> JECFA Functional Classes
Cosmetics -> Hair dyeing; Cosmetic colorant
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

8.1.2 Household Products

Household & Commercial/Institutional Products

Information on 8 consumer products that contain Acid Green 50 in the following categories is provided:

• Commercial / Institutional

• Personal Care

8.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, inner salt, sodium salt (1:1): ACTIVE

9 Safety and Hazards

9.1 Hazards Identification

9.1.1 GHS Classification

Note
Pictograms displayed are for 93.9% (155 of 165) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 6.1% (10 of 165) of reports.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H302 (40.6%): Harmful if swallowed [Warning Acute toxicity, oral]

H315 (24.2%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (77.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (23.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

H412 (53.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 165 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 10 of 165 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 5 notifications provided by 155 of 165 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.

9.1.2 Hazard Classes and Categories

Acute Tox. 4 (40.6%)

Skin Irrit. 2 (24.2%)

Eye Irrit. 2 (77.6%)

STOT SE 3 (23.6%)

Aquatic Chronic 3 (53.3%)

9.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, hydroxide, inner salt, monosodium salt
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
C.I. Acid green 50: Does not have an individual approval but may be used under an appropriate group standard

10 Toxicity

10.1 Toxicological Information

10.1.1 Acute Effects

11 Literature

11.1 Consolidated References

11.2 NLM Curated PubMed Citations

11.3 Springer Nature References

11.4 Chemical Co-Occurrences in Literature

11.5 Chemical-Gene Co-Occurrences in Literature

11.6 Chemical-Disease Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 WIPO PATENTSCOPE

12.3 Chemical Co-Occurrences in Patents

12.4 Chemical-Disease Co-Occurrences in Patents

12.5 Chemical-Gene Co-Occurrences in Patents

13 Biological Test Results

13.1 BioAssay Results

14 Classification

14.1 MeSH Tree

14.2 ChemIDplus

14.3 UN GHS Classification

14.4 EPA CPDat Classification

14.5 NORMAN Suspect List Exchange Classification

14.6 EPA DSSTox Classification

14.7 Consumer Product Information Database Classification

14.8 EPA TSCA and CDR Classification

14.9 EPA Substance Registry Services Tree

15 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, hydroxide, inner salt, monosodium salt
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, inner salt, sodium salt (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    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
    Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt
    https://chem.echa.europa.eu/100.019.463
    Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (EC: 221-409-2)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/52886
  6. 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
  7. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  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. Consumer Product Information Database (CPID)
    LICENSE
    Copyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  10. EPA Chemical and Products Database (CPDat)
  11. EU Food Improvement Agents
  12. Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    LICENSE
    Permission from WHO is not required for the use of WHO materials issued under the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Intergovernmental Organization (CC BY-NC-SA 3.0 IGO) licence.
    https://www.who.int/about/policies/publishing/copyright
  13. 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/
    Acid Brilliant Green BS (E142)
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  14. SpectraBase
    Methylium,bis[(4-dimethylamino)phenyl][2-hydroxy-3,6-disulfo-1-naphthyl]-, sodium salt
    https://spectrabase.com/spectrum/6g5KNWdRrG8
  15. Springer Nature
  16. Wikidata
  17. Wikipedia
  18. PubChem
  19. 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
  20. GHS Classification (UNECE)
  21. EPA Substance Registry Services
  22. PATENTSCOPE (WIPO)
CONTENTS