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Sodium diethyldithiocarbamate trihydrate

PubChem CID
517546
Structure
Sodium diethyldithiocarbamate trihydrate_small.png
Sodium diethyldithiocarbamate trihydrate_3D_Structure.png
Molecular Formula
Synonyms
  • Sodium diethyldithiocarbamate trihydrate
  • 20624-25-3
  • Ditiocarb sodium trihydrate
  • Sodium diethylcarbamodithioate trihydrate
  • Dithiocarb trihydrate
Molecular Weight
225.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18
Description
A chelating agent that has been used to mobilize toxic metals from the tissues of humans and experimental animals. It is the main metabolite of DISULFIRAM.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sodium diethyldithiocarbamate trihydrate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;N,N-diethylcarbamodithioate;trihydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2/q;+1;;;/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCN(CC)C(=S)[S-].O.O.O.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C5H16NNaO3S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

20624-25-3

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • Ammonium Salt Ditiocarb
  • Bismuth Salt Ditiocarb
  • Diethylcarbamodithioic Acid
  • Diethyldithiocarbamate
  • Diethyldithiocarbamate, Sodium
  • Diethyldithiocarbamate, Zinc
  • Diethyldithiocarbamic Acid
  • Dithiocarb
  • Ditiocarb
  • Ditiocarb Sodium
  • Ditiocarb, Ammonium Salt
  • Ditiocarb, Bismuth Salt
  • Ditiocarb, Lead Salt
  • Ditiocarb, Potassium Salt
  • Ditiocarb, Sodium Salt
  • Ditiocarb, Sodium Salt, Trihydrate
  • Ditiocarb, Tin(4+) Salt
  • Ditiocarb, Zinc Salt
  • Imuthiol
  • Lead Salt Ditiocarb
  • Potassium Salt Ditiocarb
  • Sodium Diethyldithiocarbamate
  • Sodium Salt Ditiocarb
  • Sodium, Ditiocarb
  • Thiocarb
  • Zinc Diethyldithiocarbamate
  • Zinc Salt Ditiocarb

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
225.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
225.04693000 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
225.04693000 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
39.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
83
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
5
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

Solid; [Merck Index] Hygroscopic solid; [Sigma-Aldrich MSDS]

3.3 Chemical Classes

Other Uses -> Chelating Agents

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
Fluka Chemie AG, Buchs, Switzerland
Catalog Number
71480
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Bruker IFS 85
Technique
KBr-Pellet
Source of Sample
E. Merck AG, Darmstadt
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2.2 ATR-IR Spectra

Source of Sample
Sigma-Aldrich
Catalog Number
228680
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.3 Raman Spectra

Catalog Number
228680
Copyright
Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 MeSH Pharmacological Classification

Chelating Agents
Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)
Adjuvants, Immunologic
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)
Antiviral Agents
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

8 Use and Manufacturing

8.1 Uses

Sources/Uses
Used as a chelating agent for copper, a drug to treat Wilson's Disease, and an antidote for nickel and cadmium poisoning; [Merck Index]
Merck Index - O'Neil MJ, Heckelman PE, Dobbelaar PH, Roman KJ (eds). The Merck Index, An Encyclopedia of Chemicals, Drugs, and Biologicals, 15th Ed. Cambridge, UK: The Royal Society of Chemistry, 2013.

9 Safety and Hazards

9.1 Hazards Identification

9.1.1 GHS Classification

Pictogram(s)
Corrosive
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements

H302 (84.2%): Harmful if swallowed [Warning Acute toxicity, oral]

H315 (85.6%): Causes skin irritation [Warning Skin corrosion/irritation]

H318 (68.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H319 (17.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H400 (28.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410 (11.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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 139 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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 (84.2%)

Skin Irrit. 2 (85.6%)

Eye Dam. 1 (68.3%)

Eye Irrit. 2 (17.3%)

Aquatic Acute 1 (28.8%)

Aquatic Chronic 1 (11.5%)

9.1.3 Hazards Summary

An irritant that may cause serious eye injury; Harmful by ingestion; [Sigma-Aldrich MSDS] See Sodium diethyldithiocarbamate.

9.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Carbamodithioic acid, diethyl-, sodium salt, trihydrate
New Zealand EPA Inventory of Chemical Status
Sodium diethyldithiocarbamate, trihydrate: Does not have an individual approval but may be used under an appropriate group standard

10 Toxicity

10.1 Toxicological Information

10.1.1 Adverse Effects

Skin Sensitizer - An agent that can induce an allergic reaction in the skin.

10.1.2 Acute Effects

11 Associated Disorders and Diseases

Associated Occupational Diseases with Exposure to the Compound
Contact dermatitis, allergic [Category: Skin Disease]

12 Literature

12.1 Consolidated References

12.2 NLM Curated PubMed Citations

12.3 Springer Nature References

12.4 Chemical Co-Occurrences in Literature

12.5 Chemical-Gene Co-Occurrences in Literature

12.6 Chemical-Disease Co-Occurrences in Literature

13 Patents

13.1 Depositor-Supplied Patent Identifiers

13.2 WIPO PATENTSCOPE

13.3 Chemical Co-Occurrences in Patents

13.4 Chemical-Disease Co-Occurrences in Patents

13.5 Chemical-Gene Co-Occurrences in Patents

14 Biological Test Results

14.1 BioAssay Results

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 MolGenie Organic Chemistry Ontology

16 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Carbamodithioic acid, diethyl-, sodium salt, trihydrate
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Sodium diethyldithiocarbamate trihydrate
    https://comptox.epa.gov/dashboard/DTXSID3021275
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
  5. 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
  6. 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/
  7. 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
  8. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). 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://haz-map.com/About
    Sodium diethyldithiocarbamate trihydrate
    https://haz-map.com/Agents/17548
  9. SpectraBase
    diethyldithiocarbamic acid, sodium salt, trihydrate
    https://spectrabase.com/spectrum/1gciXsVg7Xb
    DIETHYLDITHIOCARBAMIC ACID, SODIUM SALT, TRIHYDRATE
    https://spectrabase.com/spectrum/Lx7re6wXu8s
    Carbamodithioic acid, diethyl-, sodium salt, trihydrate
    https://spectrabase.com/spectrum/F4pAX1EVFiE
    Sodium diethyldithiocarbamate trihydrate
    https://spectrabase.com/spectrum/MqIZDZKrZx
    Sodium diethyldithiocarbamate trihydrate
    https://spectrabase.com/spectrum/KV6bdqmsgrg
  10. Springer Nature
  11. Wikidata
    ditiocarb sodium trihydrate
    https://www.wikidata.org/wiki/Q27247625
  12. 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
  13. PubChem
  14. GHS Classification (UNECE)
  15. 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/
  16. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  17. PATENTSCOPE (WIPO)
CONTENTS