EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	86K4T0CSTS
EPA CompTox	DTXSID3044708

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

86K4T0CSTS

EPA CompTox

DTXSID3044708


InChI Key	YFSRRLXAGNGNNQ-WEUAPPMUSA-L
Smiles	[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1cc(C)c(cc1)c1c(C)cc(N/N=C/2C(=O)c3c(cc(cc3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1
InChI	InChI=1S/C37H30N4O10S3/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)/b39-38-,41-36-

InChI Key

YFSRRLXAGNGNNQ-WEUAPPMUSA-L

Smiles

[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1cc(C)c(cc1)c1c(C)cc(N/N=C/2C(=O)c3c(cc(cc3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1

InChI

InChI=1S/C37H30N4O10S3/c1-22-4-12-30(13-5-22)54(49,50)51-29-10-6-26(7-11-29)38-39-27-8-15-32(23(2)18-27)33-16-9-28(19-24(33)3)40-41-36-35(53(46,47)48)21-25-20-31(52(43,44)45)14-17-34(25)37(36)42/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48)/b39-38-,41-36-

Property Name	Value
Molecular Formula	C37H30N4O10S3
Molecular Weight	786.11
AlogP	7.6
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	218.29
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C37H30N4O10S3

Molecular Weight

786.11

AlogP

7.6

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

218.29

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	6358-57-2
NORMAN SUSDAT
FDA SRS	86K4T0CSTS
ChemSpider	7844694.0

Resources

Reference

CAS NUMBER

6358-57-2

NORMAN SUSDAT

FDA SRS

86K4T0CSTS

ChemSpider

7844694.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ACID RED 111

Structure

Physicochemical Descriptors

Cross References