EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID701000296

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID701000296


InChI Key	ILMFZRGAFXBIQD-UHFFFAOYSA-M
Smiles	[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(OCC)C(=C4)S(=O)(=O)[O-])C13)NC5CC(C)CC(C)(C)C5
InChI	InChI=1/C31H34N2O6S.Na/c1-5-39-25-13-10-19(15-26(25)40(36,37)38)32-23-11-12-24(33-20-14-18(2)16-31(3,4)17-20)28-27(23)29(34)21-8-6-7-9-22(21)30(28)35;/h6-13,15,18,20,32-33H,5,14,16-17H2,1-4H3,(H,36,37,38);/q;+1/p-1

InChI Key

ILMFZRGAFXBIQD-UHFFFAOYSA-M

Smiles

[Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(OCC)C(=C4)S(=O)(=O)[O-])C13)NC5CC(C)CC(C)(C)C5

InChI

InChI=1/C31H34N2O6S.Na/c1-5-39-25-13-10-19(15-26(25)40(36,37)38)32-23-11-12-24(33-20-14-18(2)16-31(3,4)17-20)28-27(23)29(34)21-8-6-7-9-22(21)30(28)35;/h6-13,15,18,20,32-33H,5,14,16-17H2,1-4H3,(H,36,37,38);/q;+1/p-1

Property Name	Value
Molecular Formula	C31H34N2O6S
Molecular Weight	584.2
AlogP	3.14
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	124.63
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H34N2O6S

Molecular Weight

584.2

AlogP

3.14

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

124.63

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	79135-79-8
NORMAN SUSDAT
PubChem	3018808

Resources

Reference

CAS NUMBER

79135-79-8

NORMAN SUSDAT

PubChem

3018808

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 5-[[9,10-DIHYDRO-9,10-DIOXO-4-[(3,3,5-TRIMETHYLCYCLOHEXYL)AMINO]-1-ANTHRYL]AMINO]-2-ETHOXYBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References