EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6068640

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6068640


InChI Key	NPURLJROFREPHW-OWOJBTEDSA-N
Smiles	OS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(cc6)S(O)(=O)=O)nc(n5)N5CCOCC5)cc4S(O)(=O)=O)c(c3)S(O)(=O)=O)nc(n2)N2CCOCC2)cc1
InChI	InChI=1S/C40H40N12O14S4/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+

InChI Key

NPURLJROFREPHW-OWOJBTEDSA-N

Smiles

OS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(cc6)S(O)(=O)=O)nc(n5)N5CCOCC5)cc4S(O)(=O)=O)c(c3)S(O)(=O)=O)nc(n2)N2CCOCC2)cc1

InChI

InChI=1S/C40H40N12O14S4/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+

Property Name	Value
Molecular Formula	C40H40N12O14S4
Molecular Weight	1040.17
AlogP	2.71
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	14.0
Polar Surface Area	374.34
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C40H40N12O14S4

Molecular Weight

1040.17

AlogP

2.71

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

14.0

Polar Surface Area

374.34

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	51461-29-1
NORMAN SUSDAT
PubChem	6452442
ChemSpider	4954875.0

Resources

Reference

CAS NUMBER

51461-29-1

NORMAN SUSDAT

PubChem

6452442

ChemSpider

4954875.0

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, 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

BENZENESULFONIC ACID, 2,2'-(1,2-ETHENEDIYL)BIS[5-[[4-(4-MORPHOLINYL)-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-

Structure

Physicochemical Descriptors

Cross References