EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	4KQ51OEA0W

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

4KQ51OEA0W


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


InChI Key	ZTZHAKLJVVVTKO-UHFFFAOYSA-L
Smiles	CC(C)(C)C1=CC=C(C=C1)[S-].CC(C)(C)C1=CC=C(C=C1)[S-].[Zn+2]
InChI	InChI=1S/2C10H14S.Zn/c21-10(2,3)8-4-6-9(11)7-5-8;/h24-7,11H,1-3H3;/q;;+2/p-2

InChI Key

ZTZHAKLJVVVTKO-UHFFFAOYSA-L

Smiles

CC(C)(C)C1=CC=C(C=C1)[S-].CC(C)(C)C1=CC=C(C=C1)[S-].[Zn+2]

InChI

InChI=1S/2C10H14S.Zn/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7,11H,1-3H3;/q;;+2/p-2

Property Name	Value
Molecular Formula	C20H26S2Zn
Molecular Weight	394.08
AlogP	5.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H26S2Zn

Molecular Weight

394.08

AlogP

5.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	4545-30-6
NORMAN SUSDAT
FDA SRS	4KQ51OEA0W
PubChem	18916239

Resources

Reference

CAS NUMBER

4545-30-6

NORMAN SUSDAT

FDA SRS

4KQ51OEA0W

PubChem

18916239


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 4-TERT-BUTYLTHIOPHENATE

Structure

Physicochemical Descriptors

Cross References