EcoDrugPlus


Synonyms	Ditiocarb Sodium Ditiocarb sodium
Molecule Category	Salt-form
UNII	A5304YEB5E
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Ditiocarb Sodium

Ditiocarb sodium

Molecule Category

Salt-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	IOEJYZSZYUROLN-UHFFFAOYSA-M
Smiles	[Na+].CCN(CC)C(=S)[S-]
InChI	InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1

InChI Key

IOEJYZSZYUROLN-UHFFFAOYSA-M

Smiles

[Na+].CCN(CC)C(=S)[S-]

InChI

InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1

Property Name	Value
Molecular Formula	C5H10NNaS2
Molecular Weight	171.26
AlogP	2.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	74.13
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H10NNaS2

Molecular Weight

171.26

AlogP

2.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

74.13

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
ChEMBL	CHEMBL107217
FDA SRS	A5304YEB5E
PubChem	533728
SureChEMBL	SCHEMBL168133

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

DITIOCARB SODIUM

Structure

Physicochemical Descriptors

Cross References