EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID90893246

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID90893246


InChI Key	IXPUJMULXNNEHS-UHFFFAOYSA-L
Smiles	[Cu+2].CCCCN(CCCC)C([S-])=S.CCCCN(CCCC)C([S-])=S
InChI	InChI=1S/2C9H19NS2.Cu/c21-3-5-7-10(9(11)12)8-6-4-2;/h23-8H2,1-2H3,(H,11,12);/q;;+2/p-2

InChI Key

IXPUJMULXNNEHS-UHFFFAOYSA-L

Smiles

[Cu+2].CCCCN(CCCC)C([S-])=S.CCCCN(CCCC)C([S-])=S

InChI

InChI=1S/2C9H19NS2.Cu/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2

Property Name	Value
Molecular Formula	C18H36CuN2S4
Molecular Weight	471.11
AlogP	5.44
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	6.48
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H36CuN2S4

Molecular Weight

471.11

AlogP

5.44

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

6.48

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	13927-71-4
NORMAN SUSDAT
PubChem	387100898
ChemSpider	24538.0

Resources

Reference

CAS NUMBER

13927-71-4

NORMAN SUSDAT

PubChem

387100898

ChemSpider

24538.0


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).

BIS(N,N-DIBUTYLDITHIOCARBAMATO)COPPER

Structure

Physicochemical Descriptors

Cross References