EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50890054

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50890054


InChI Key	XBJZAJVUETUGDA-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC=4C=C(C=C5C=C(C=C(O)C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C(N=NC6=CC=C(OC)C=C6)C3O)C=C2)C(=C1)S(=O)(=O)[O-]
InChI	InChI=1/C35H26N8O15S3.3Na/c1-58-23-9-6-21(7-10-23)38-42-33-34(45)28(40-37-20-4-2-19(3-5-20)36-26-11-8-22(43(47)48)14-31(26)61(55,56)57)17-29(35(33)46)41-39-27-15-24(59(49,50)51)12-18-13-25(60(52,53)54)16-30(44)32(18)27;;;/h2-17,36,44-46H,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3

InChI Key

XBJZAJVUETUGDA-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC=4C=C(C=C5C=C(C=C(O)C45)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C(N=NC6=CC=C(OC)C=C6)C3O)C=C2)C(=C1)S(=O)(=O)[O-]

InChI

InChI=1/C35H26N8O15S3.3Na/c1-58-23-9-6-21(7-10-23)38-42-33-34(45)28(40-37-20-4-2-19(3-5-20)36-26-11-8-22(43(47)48)14-31(26)61(55,56)57)17-29(35(33)46)41-39-27-15-24(59(49,50)51)12-18-13-25(60(52,53)54)16-30(44)32(18)27;;;/h2-17,36,44-46H,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C35H27N8O15S3
Molecular Weight	960.01
AlogP	-2.28
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	370.85
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C35H27N8O15S3

Molecular Weight

960.01

AlogP

-2.28

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

370.85

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	70210-23-0
NORMAN SUSDAT
PubChem	135853661

Resources

Reference

CAS NUMBER

70210-23-0

NORMAN SUSDAT

PubChem

135853661

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

TRISODIUM 4-[[2,4-DIHYDROXY-3-[(4-METHOXYPHENYL)AZO]-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References