EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40889997

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40889997


InChI Key	GPTGXGSVAYWNAM-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)C(=O)NC2=CC(=CC3=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC(=O)C(Br)=C)C(O)=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])C(Br)=C
InChI	InChI=1/C29H21Br2N5O13S3.3Na/c1-13(30)27(38)32-17-5-3-4-15(8-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)6-7-22(20)51(44,45)46;;;/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3

InChI Key

GPTGXGSVAYWNAM-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)C(=O)NC2=CC(=CC3=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC(=O)C(Br)=C)C(O)=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])C(Br)=C

InChI

InChI=1/C29H21Br2N5O13S3.3Na/c1-13(30)27(38)32-17-5-3-4-15(8-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)6-7-22(20)51(44,45)46;;;/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C29H21Br2N5O13S3
Molecular Weight	966.81
AlogP	-4.69
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	314.32
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C29H21Br2N5O13S3

Molecular Weight

966.81

AlogP

-4.69

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

314.32

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	70210-01-4
NORMAN SUSDAT
PubChem	166111

Resources

Reference

CAS NUMBER

70210-01-4

NORMAN SUSDAT

PubChem

166111

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 5-[[3-[(2-BROMO-1-OXOALLYL)AMINO]BENZOYL]AMINO]-3-[[5-[(2-BROMO-1-OXOALLYL)AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References