EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID901004901

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID901004901


InChI Key	YRZWCIIGZCKHBM-UHFFFAOYSA-L
Smiles	[Zn++].CC(CCN(CCC(C)CC(C)(C)C)C([S-])=S)CC(C)(C)C.CC(CCN(CCC(C)CC(C)(C)C)C([S-])=S)CC(C)(C)C
InChI	InChI=1S/2C19H39NS2.Zn/c21-15(13-18(3,4)5)9-11-20(17(21)22)12-10-16(2)14-19(6,7)8;/h215-16H,9-14H2,1-8H3,(H,21,22);/q;;+2/p-2

InChI Key

YRZWCIIGZCKHBM-UHFFFAOYSA-L

Smiles

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

InChI

InChI=1S/2C19H39NS2.Zn/c2*1-15(13-18(3,4)5)9-11-20(17(21)22)12-10-16(2)14-19(6,7)8;/h2*15-16H,9-14H2,1-8H3,(H,21,22);/q;;+2/p-2

Property Name	Value
Molecular Formula	C38H76N2S4Zn
Molecular Weight	752.42
AlogP	12.09
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	6.48
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C38H76N2S4Zn

Molecular Weight

752.42

AlogP

12.09

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

6.48

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	84604-96-6
NORMAN SUSDAT
PubChem	91998346

Resources

Reference

CAS NUMBER

84604-96-6

NORMAN SUSDAT

PubChem

91998346

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ZINC-N-DIISONONYL DITHIOCARBAMATE

Structure

Physicochemical Descriptors

Cross References