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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	16.0
Polar Surface Area	6.48
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C38H76N2S4Zn

Molecular Weight

752.42

AlogP

12.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

16.0

Polar Surface Area

6.48

Molecular species

None

Aromatic Rings

0.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ZINC-N-DIISONONYL DITHIOCARBAMATE

Structure

Physicochemical Descriptors

Cross References