EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	HYEFCMYYZLVGFL-ULDVOPSXSA-N
Smiles	NC(=O)Nc1cc(Nc2nc(F)nc(NCCOCCS(=O)(=O)C=C)n2)ccc1N=Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)/b36-35+

InChI Key

HYEFCMYYZLVGFL-ULDVOPSXSA-N

Smiles

NC(=O)Nc1cc(Nc2nc(F)nc(NCCOCCS(=O)(=O)C=C)n2)ccc1N=Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)/b36-35+

Property Name	Value
Molecular Formula	C26H26F1N9O13S4
Molecular Weight	819.05
AlogP	1.8
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	14.0
Polar Surface Area	356.5
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C26H26F1N9O13S4

Molecular Weight

819.05

AlogP

1.8

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

14.0

Polar Surface Area

356.5

Heavy Atoms

53.0

Resources	Reference
NORMAN SUSDAT
ChemSpider	10142916.0

Resources

Reference

NORMAN SUSDAT

ChemSpider

10142916.0

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

7-(4-(4-FLUORO-6-(2-(2-VINYLSULFONYLETHOXY)ETHYLAMINO)-1,3,5-TRIAZINE- 2-YLAMINO)-2-UREIDOPHENYLAZO)NAPHTHALENE-1,3,6-TRISULFONIC ACID

Structure

Physicochemical Descriptors

Cross References