EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8066971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8066971


InChI Key	YGUMVDWOQQJBGA-VAWYXSNFSA-N
Smiles	OS(=O)(=O)C1=C(C=CC2=C(C=C(NC3=NC(NC4=CC=CC=C4)=NC(=N3)N3CCOCC3)C=C2)S(O)(=O)=O)C=CC(NC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)=C1
InChI	InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+

InChI Key

YGUMVDWOQQJBGA-VAWYXSNFSA-N

Smiles

OS(=O)(=O)C1=C(C=CC2=C(C=C(NC3=NC(NC4=CC=CC=C4)=NC(=N3)N3CCOCC3)C=C2)S(O)(=O)=O)C=CC(NC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)=C1

InChI

InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+

Property Name	Value
Molecular Formula	C40H40N12O8S2
Molecular Weight	880.25
AlogP	3.06
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	272.06
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C40H40N12O8S2

Molecular Weight

880.25

AlogP

3.06

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

272.06

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	24231-46-7
NORMAN SUSDAT
PubChem	5750263
ChemSpider	4679133.0

Resources

Reference

CAS NUMBER

24231-46-7

NORMAN SUSDAT

PubChem

5750263

ChemSpider

4679133.0

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

4,4'-BIS(2-ANILINO-4-MORPHOLINO-S-TRIAZIN-6-YLAMINO)STILBENE-2,2'-DISULFONIC ACID (TINOPAL)

Structure

Physicochemical Descriptors

Cross References