EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50889569

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50889569


InChI Key	FNNGVKYZRITYFU-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=CC4)NC(=O)NC5=CC=C(N=NC=6C(O)=C7C=CC(=CC7=CC6S(=O)(=O)[O-])NC=8C=CC=CC8)C(=C5)C(=O)[O-]
InChI	InChI=1/C47H34N8O13S2.4Na/c56-43-33-15-11-29(48-27-7-3-1-4-8-27)19-25(33)21-39(69(63,64)65)41(43)54-52-37-17-13-31(23-35(37)45(58)59)50-47(62)51-32-14-18-38(36(24-32)46(60)61)53-55-42-40(70(66,67)68)22-26-20-30(12-16-34(26)44(42)57)49-28-9-5-2-6-10-28;;;;/h1-24,48-49,56-57H,(H,58,59)(H,60,61)(H2,50,51,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4

InChI Key

FNNGVKYZRITYFU-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=CC4)NC(=O)NC5=CC=C(N=NC=6C(O)=C7C=CC(=CC7=CC6S(=O)(=O)[O-])NC=8C=CC=CC8)C(=C5)C(=O)[O-]

InChI

InChI=1/C47H34N8O13S2.4Na/c56-43-33-15-11-29(48-27-7-3-1-4-8-27)19-25(33)21-39(69(63,64)65)41(43)54-52-37-17-13-31(23-35(37)45(58)59)50-47(62)51-32-14-18-38(36(24-32)46(60)61)53-55-42-40(70(66,67)68)22-26-20-30(12-16-34(26)44(42)57)49-28-9-5-2-6-10-28;;;;/h1-24,48-49,56-57H,(H,58,59)(H,60,61)(H2,50,51,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C47H34N8O13S2
Molecular Weight	1070.1
AlogP	-4.65
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	353.24
Heavy Atoms	74.0

Property Name

Value

Molecular Formula

C47H34N8O13S2

Molecular Weight

1070.1

AlogP

-4.65

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

353.24

Heavy Atoms

74.0

Resources	Reference
CAS NUMBER	6661-29-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

6661-29-6

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

TETRASODIUM 3,3'-(CARBONYLDIIMINO)BIS[6-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE]

Structure

Physicochemical Descriptors

Cross References