EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	VDRVAKOAJJOPAD-BGSWCMMMSA-K
Smiles	[Na+].[Na+].[Na+].CN(c1ccccc1)c1nc(Cl)nc(Nc2c3c(O)c(N=Nc4c(cc(C)cc4)S(=O)(=O)O)c(cc3cc(c2)S(=O)(=O)O)S(=O)(=O)O)n1
InChI	InChI=1S/C27H22ClN7O10S3/c1-14-8-9-18(20(10-14)47(40,41)42)33-34-23-21(48(43,44)45)12-15-11-17(46(37,38)39)13-19(22(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)16-6-4-3-5-7-16/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)/b34-33+

InChI Key

VDRVAKOAJJOPAD-BGSWCMMMSA-K

Smiles

[Na+].[Na+].[Na+].CN(c1ccccc1)c1nc(Cl)nc(Nc2c3c(O)c(N=Nc4c(cc(C)cc4)S(=O)(=O)O)c(cc3cc(c2)S(=O)(=O)O)S(=O)(=O)O)n1

InChI

InChI=1S/C27H22ClN7O10S3/c1-14-8-9-18(20(10-14)47(40,41)42)33-34-23-21(48(43,44)45)12-15-11-17(46(37,38)39)13-19(22(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)16-6-4-3-5-7-16/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)/b34-33+

Property Name	Value
Molecular Formula	C27H22Cl1N7O10S3
Molecular Weight	735.03
AlogP	4.78
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	265.23
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C27H22Cl1N7O10S3

Molecular Weight

735.03

AlogP

4.78

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

265.23

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	12226-22-1
NORMAN SUSDAT
PubChem	9577284
ChemSpider	7851723.0

Resources

Reference

CAS NUMBER

12226-22-1

NORMAN SUSDAT

PubChem

9577284

ChemSpider

7851723.0

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

C.I. REACTIVE RED 45

Structure

Physicochemical Descriptors

Cross References