EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M7VEM74URK
EPA CompTox	DTXSID30210751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M7VEM74URK

EPA CompTox

DTXSID30210751


InChI Key	UACGDGTZNFKYQI-UHFFFAOYSA-N
Smiles	CC(C)n1cc(nc1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C20H34N4S2/c1-13(2)23-11-15(19(5,6)7)21-17(23)25-26-18-22-16(20(8,9)10)12-24(18)14(3)4/h11-14H,1-10H3

InChI Key

UACGDGTZNFKYQI-UHFFFAOYSA-N

Smiles

CC(C)n1cc(nc1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C20H34N4S2/c1-13(2)23-11-15(19(5,6)7)21-17(23)25-26-18-22-16(20(8,9)10)12-24(18)14(3)4/h11-14H,1-10H3

Property Name	Value
Molecular Formula	C20H34N4S2
Molecular Weight	394.22
AlogP	6.64
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	35.64
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H34N4S2

Molecular Weight

394.22

AlogP

6.64

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

35.64

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	61747-35-1
NORMAN SUSDAT
FDA SRS	M7VEM74URK
PubChem	100618
ChemSpider	90911.0

Resources

Reference

CAS NUMBER

61747-35-1

NORMAN SUSDAT

FDA SRS

M7VEM74URK

PubChem

100618

ChemSpider

90911.0

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

2,2'-DITHIOBIS(4-TERT-BUTYL-1-ISOPROPYL-1H-IMIDAZOLE)

Structure

Physicochemical Descriptors

Cross References