EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	KFAOHOYAKYEKPW-UHFFFAOYSA-N
Smiles	[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2cc(cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)c(OC)c1NC(=O)Nc4c(OC)cc(N=Nc5cc(cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)c4OC
InChI	InChI=1S/C39H36N6O17S4/c1-19-29(42-44-31-15-25(65(53,54)55)13-21-11-23(63(47,48)49)7-9-27(21)31)17-33(59-3)35(37(19)61-5)40-39(46)41-36-34(60-4)18-30(20(2)38(36)62-6)43-45-32-16-26(66(56,57)58)14-22-12-24(64(50,51)52)8-10-28(22)32/h7-18H,1-6H3,(H2,40,41,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)

InChI Key

KFAOHOYAKYEKPW-UHFFFAOYSA-N

Smiles

[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2cc(cc3cc(ccc23)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)c(OC)c1NC(=O)Nc4c(OC)cc(N=Nc5cc(cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(C)c4OC

InChI

InChI=1S/C39H36N6O17S4/c1-19-29(42-44-31-15-25(65(53,54)55)13-21-11-23(63(47,48)49)7-9-27(21)31)17-33(59-3)35(37(19)61-5)40-39(46)41-36-34(60-4)18-30(20(2)38(36)62-6)43-45-32-16-26(66(56,57)58)14-22-12-24(64(50,51)52)8-10-28(22)32/h7-18H,1-6H3,(H2,40,41,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)

Property Name	Value
Molecular Formula	C39H36N6O17S4
Molecular Weight	988.1
AlogP	8.12
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	348.46
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C39H36N6O17S4

Molecular Weight

988.1

AlogP

8.12

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

348.46

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	82996-64-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

82996-64-3

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...

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Last update: Monday, 3 November 2025

TETRASODIUM 4,4'-[CARBONYLBIS[IMINO(5-DIMETHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BISNAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References