EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID001006217

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID001006217


InChI Key	WGMYTAYCFFXTRW-UHFFFAOYSA-M
Smiles	[Na+].O=C([O-])C1=CC=C(C=C1NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI	InChI=1/C23H18N2O13S3.Na/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37;/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37);/q;+1/p-1

InChI Key

WGMYTAYCFFXTRW-UHFFFAOYSA-M

Smiles

[Na+].O=C([O-])C1=CC=C(C=C1NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1/C23H18N2O13S3.Na/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37;/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37);/q;+1/p-1

Property Name	Value
Molecular Formula	C23H18N2O13S3
Molecular Weight	647.98
AlogP	-3.0
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	264.43
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C23H18N2O13S3

Molecular Weight

647.98

AlogP

-3.0

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

264.43

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	85631-81-8
NORMAN SUSDAT
PubChem	163501

Resources

Reference

CAS NUMBER

85631-81-8

NORMAN SUSDAT

PubChem

163501

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 2-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRYL)AMINO]-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]BENZOATE

Structure

Physicochemical Descriptors

Cross References