EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60217692

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60217692


InChI Key	SCVDJMXAAVCHHF-UHFFFAOYSA-N
Smiles	CN1CCC(CNC(=O)c2ccc(Cl)cc2SSc2cc(Cl)ccc2C(=O)NCC2CCN(C)CC2)CC1
InChI	InChI=1S/C28H36Cl2N4O2S2/c1-33-11-7-19(8-12-33)17-31-27(35)23-5-3-21(29)15-25(23)37-38-26-16-22(30)4-6-24(26)28(36)32-18-20-9-13-34(2)14-10-20/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H,31,35)(H,32,36)

InChI Key

SCVDJMXAAVCHHF-UHFFFAOYSA-N

Smiles

CN1CCC(CNC(=O)c2ccc(Cl)cc2SSc2cc(Cl)ccc2C(=O)NCC2CCN(C)CC2)CC1

InChI

InChI=1S/C28H36Cl2N4O2S2/c1-33-11-7-19(8-12-33)17-31-27(35)23-5-3-21(29)15-25(23)37-38-26-16-22(30)4-6-24(26)28(36)32-18-20-9-13-34(2)14-10-20/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H,31,35)(H,32,36)

Property Name	Value
Molecular Formula	C28H36Cl2N4O2S2
Molecular Weight	594.17
AlogP	7.09
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	71.66
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H36Cl2N4O2S2

Molecular Weight

594.17

AlogP

7.09

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

71.66

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	67342-59-0
NORMAN SUSDAT
PubChem	6455460
ChemSpider	4957724.0

Resources

Reference

CAS NUMBER

67342-59-0

NORMAN SUSDAT

PubChem

6455460

ChemSpider

4957724.0

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-CHLORO-N-((1-METHYL-4-PIPERIDYL)METHYL)BENZAMIDE)

Structure

Physicochemical Descriptors

Cross References