EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10886913

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10886913


InChI Key	QCTYVVWNINGBCP-UHFFFAOYSA-M
Smiles	[Na+].O=C(NCC1=C(C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])=C(C(=C1C)CNC(=O)C=5C=CC=CC5)C)C)C=6C=CC=CC6
InChI	InChI=1/C39H34N4O7S.Na/c1-21-28(19-41-38(46)24-12-6-4-7-13-24)22(2)35(23(3)29(21)20-42-39(47)25-14-8-5-9-15-25)43-30-18-31(51(48,49)50)34(40)33-32(30)36(44)26-16-10-11-17-27(26)37(33)45;/h4-18,43H,19-20,40H2,1-3H3,(H,41,46)(H,42,47)(H,48,49,50);/q;+1/p-1

InChI Key

QCTYVVWNINGBCP-UHFFFAOYSA-M

Smiles

[Na+].O=C(NCC1=C(C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])=C(C(=C1C)CNC(=O)C=5C=CC=CC5)C)C)C=6C=CC=CC6

InChI

InChI=1/C39H34N4O7S.Na/c1-21-28(19-41-38(46)24-12-6-4-7-13-24)22(2)35(23(3)29(21)20-42-39(47)25-14-8-5-9-15-25)43-30-18-31(51(48,49)50)34(40)33-32(30)36(44)26-16-10-11-17-27(26)37(33)45;/h4-18,43H,19-20,40H2,1-3H3,(H,41,46)(H,42,47)(H,48,49,50);/q;+1/p-1

Property Name	Value
Molecular Formula	C39H34N4O7S
Molecular Weight	724.2
AlogP	2.78
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	194.57
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C39H34N4O7S

Molecular Weight

724.2

AlogP

2.78

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

194.57

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	67827-61-6
NORMAN SUSDAT
PubChem	105694

Resources

Reference

CAS NUMBER

67827-61-6

NORMAN SUSDAT

PubChem

105694

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 1-AMINO-4-[[3,5-BIS[(BENZOYLAMINO)METHYL]-2,4,6-TRIMETHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

Structure

Physicochemical Descriptors

Cross References