EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90889987

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90889987


InChI Key	ZJAFXFFWUDYGQI-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=C([O-])C(=O)NC=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=CC(=C6)NC(=O)C(=O)[O-])C5O)S(=O)(=O)[O-])C1
InChI	InChI=1/C36H25N7O14S2.4Na/c44-31-25-9-7-21(11-17(25)13-27(58(52,53)54)29(31)42-40-23-5-1-3-19(15-23)38-33(46)35(48)49)37-22-8-10-26-18(12-22)14-28(59(55,56)57)30(32(26)45)43-41-24-6-2-4-20(16-24)39-34(47)36(50)51;;;;/h1-16,37,44-45H,(H,38,46)(H,39,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4

InChI Key

ZJAFXFFWUDYGQI-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=C([O-])C(=O)NC=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=CC(=C6)NC(=O)C(=O)[O-])C5O)S(=O)(=O)[O-])C1

InChI

InChI=1/C36H25N7O14S2.4Na/c44-31-25-9-7-21(11-17(25)13-27(58(52,53)54)29(31)42-40-23-5-1-3-19(15-23)38-33(46)35(48)49)37-22-8-10-26-18(12-22)14-28(59(55,56)57)30(32(26)45)43-41-24-6-2-4-20(16-24)39-34(47)36(50)51;;;;/h1-16,37,44-45H,(H,38,46)(H,39,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C36H25N7O14S2
Molecular Weight	931.02
AlogP	-9.4
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	354.79
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C36H25N7O14S2

Molecular Weight

931.02

AlogP

-9.4

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

354.79

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	68631-10-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

68631-10-7

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 2,2'-[IMINOBIS[(1-HYDROXY-3-SULPHONATO-6,2-NAPHTHALENEDIYL)AZO-3,1-PHENYLENEIMINO]]BIS(2-OXOACETATE)

Structure

Physicochemical Descriptors

Cross References