EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70384364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70384364


InChI Key	SKTWVKMQYXXWNY-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3

InChI Key

SKTWVKMQYXXWNY-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3

Property Name	Value
Molecular Formula	C36H44N4O8S4
Molecular Weight	788.2
AlogP	4.0
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	149.52
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C36H44N4O8S4

Molecular Weight

788.2

AlogP

4.0

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

149.52

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	52667-88-6
NORMAN SUSDAT
PubChem	2802555
ChemSpider	2081231.0

Resources

Reference

CAS NUMBER

52667-88-6

NORMAN SUSDAT

PubChem

2802555

ChemSpider

2081231.0

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

1,4,7,10-TETRA-P-TOSYL-1,4,7,10-TETRAAZACYCLODODECANE

Structure

Physicochemical Descriptors

Cross References