EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3072583

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3072583


InChI Key	DDDSUFDAAPUMSW-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=C(OCC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)S(=O)(=O)NCCNS(=O)(=O)C5=CC=C(OC)C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC8=CC=C(OCC)C=C8)=C5)=C2O
InChI	InChI=1/C54H50N8O12S2/c1-5-73-37-19-15-35(16-20-37)57-53(65)43-29-33-11-7-9-13-41(33)49(51(43)63)61-59-45-31-39(23-25-47(45)71-3)75(67,68)55-27-28-56-76(69,70)40-24-26-48(72-4)46(32-40)60-62-50-42-14-10-8-12-34(42)30-44(52(50)64)54(66)58-36-17-21-38(22-18-36)74-6-2/h7-26,29-32,55-56,63-64H,5-6,27-28H2,1-4H3,(H,57,65)(H,58,66)

InChI Key

DDDSUFDAAPUMSW-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=C(OCC)C=C1)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)S(=O)(=O)NCCNS(=O)(=O)C5=CC=C(OC)C(N=NC6=C(O)C(=CC=7C=CC=CC76)C(=O)NC8=CC=C(OCC)C=C8)=C5)=C2O

InChI

InChI=1/C54H50N8O12S2/c1-5-73-37-19-15-35(16-20-37)57-53(65)43-29-33-11-7-9-13-41(33)49(51(43)63)61-59-45-31-39(23-25-47(45)71-3)75(67,68)55-27-28-56-76(69,70)40-24-26-48(72-4)46(32-40)60-62-50-42-14-10-8-12-34(42)30-44(52(50)64)54(66)58-36-17-21-38(22-18-36)74-6-2/h7-26,29-32,55-56,63-64H,5-6,27-28H2,1-4H3,(H,57,65)(H,58,66)

Property Name	Value
Molecular Formula	C54H50N8O12S2
Molecular Weight	1066.3
AlogP	10.81
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	277.36
Heavy Atoms	76.0

Property Name

Value

Molecular Formula

C54H50N8O12S2

Molecular Weight

1066.3

AlogP

10.81

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

277.36

Heavy Atoms

76.0

Resources	Reference
CAS NUMBER	72659-69-9
NORMAN SUSDAT
PubChem	175106

Resources

Reference

CAS NUMBER

72659-69-9

NORMAN SUSDAT

PubChem

175106

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4,4'-[ETHYLENEBIS[IMINOSULPHONYL(6-METHOXY-3,1-PHENYLENE)AZO]]BIS[N-(4-ETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE]

Structure

Physicochemical Descriptors

Cross References