EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID101003078

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID101003078


InChI Key	NWIVJLXHYXNBIE-UHFFFAOYSA-M
Smiles	[Na+].O=C1C2=CC=C(Br)C(N)=C2C(=O)C=3C(=CC(Br)=C(N)C13)NC4=CC=C(C=C4S(=O)(=O)[O-])C
InChI	InChI=1/C21H15Br2N3O5S.Na/c1-8-2-5-12(14(6-8)32(29,30)31)26-13-7-11(23)19(25)17-16(13)21(28)15-9(20(17)27)3-4-10(22)18(15)24;/h2-7,26H,24-25H2,1H3,(H,29,30,31);/q;+1/p-1

InChI Key

NWIVJLXHYXNBIE-UHFFFAOYSA-M

Smiles

[Na+].O=C1C2=CC=C(Br)C(N)=C2C(=O)C=3C(=CC(Br)=C(N)C13)NC4=CC=C(C=C4S(=O)(=O)[O-])C

InChI

InChI=1/C21H15Br2N3O5S.Na/c1-8-2-5-12(14(6-8)32(29,30)31)26-13-7-11(23)19(25)17-16(13)21(28)15-9(20(17)27)3-4-10(22)18(15)24;/h2-7,26H,24-25H2,1H3,(H,29,30,31);/q;+1/p-1

Property Name	Value
Molecular Formula	C21H15Br2N3O5S
Molecular Weight	600.89
AlogP	1.11
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	155.41
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H15Br2N3O5S

Molecular Weight

600.89

AlogP

1.11

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

155.41

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	83027-42-3
NORMAN SUSDAT
PubChem	3019126

Resources

Reference

CAS NUMBER

83027-42-3

NORMAN SUSDAT

PubChem

3019126

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

SODIUM 4-[(4,8-DIAMINO-3,7-DIBROMO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO]TOLUENE-3-SULPHONATE

Structure

Physicochemical Descriptors

Cross References