EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	HDAUIUIVJVRQQY-RXOCHQHGSA-N
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].O[S](=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3cc(c(Nc4nc(Cl)nc(n4)N=C5C=C(C=C(NNC(N=Nc6ccc(cc6C([O-])=O)[S]([O-])(=O)=O)c7ccccc7)C5=O)[S]([O-])(=O)=O)cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2)c1
InChI	InChI=1S/C38H28Cl2N14O18S5/c39-33-45-35(41-18-7-4-8-19(11-18)73(58,59)60)49-36(46-33)42-24-15-29(77(70,71)72)25(16-28(24)76(67,68)69)43-37-47-34(40)48-38(50-37)44-26-13-21(75(64,65)66)14-27(30(26)55)52-54-31(17-5-2-1-3-6-17)53-51-23-10-9-20(74(61,62)63)12-22(23)32(56)57/h1-13,15-16,31,54H,14H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,43,47,48,50)(H2,41,42,45,46,49)/b44-26?,52-27+,53-51?

InChI Key

HDAUIUIVJVRQQY-RXOCHQHGSA-N

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].O[S](=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3cc(c(Nc4nc(Cl)nc(n4)N=C5C=C(C=C(NNC(N=Nc6ccc(cc6C([O-])=O)[S]([O-])(=O)=O)c7ccccc7)C5=O)[S]([O-])(=O)=O)cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O)n2)c1

InChI

InChI=1S/C38H28Cl2N14O18S5/c39-33-45-35(41-18-7-4-8-19(11-18)73(58,59)60)49-36(46-33)42-24-15-29(77(70,71)72)25(16-28(24)76(67,68)69)43-37-47-34(40)48-38(50-37)44-26-13-21(75(64,65)66)14-27(30(26)55)52-54-31(17-5-2-1-3-6-17)53-51-23-10-9-20(74(61,62)63)12-22(23)32(56)57/h1-13,15-16,31,54H,14H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,43,47,48,50)(H2,41,42,45,46,49)/b44-26?,52-27+,53-51?

Property Name	Value
Molecular Formula	C38H28Cl2N14O18S5
Molecular Weight	1197.97
AlogP	2.79
Hydrogen Bond Acceptor	23.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	15.0
Polar Surface Area	510.81
Heavy Atoms	77.0

Property Name

Value

Molecular Formula

C38H28Cl2N14O18S5

Molecular Weight

1197.97

AlogP

2.79

Hydrogen Bond Acceptor

23.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

15.0

Polar Surface Area

510.81

Heavy Atoms

77.0

Resources	Reference
CAS NUMBER	71872-76-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

71872-76-9

NORMAN SUSDAT

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

REACTIVE BLUE 160

Structure

Physicochemical Descriptors

Cross References