EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92S6P59UEK
EPA CompTox	DTXSID9067518

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92S6P59UEK

EPA CompTox

DTXSID9067518


InChI Key	DWRLZGBQVFEEKS-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cc(Nc2nc(Nc3cccc(c3)S(=O)(=O)O)nc(Nc3cccc(c3)S(=O)(=O)O)n2)ccc1
InChI	InChI=1S/C21H18N6O9S3/c28-37(29,30)16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(11-14)38(31,32)33)27-21(26-19)24-15-6-3-9-18(12-15)39(34,35)36/h1-12H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,22,23,24,25,26,27)

InChI Key

DWRLZGBQVFEEKS-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cc(Nc2nc(Nc3cccc(c3)S(=O)(=O)O)nc(Nc3cccc(c3)S(=O)(=O)O)n2)ccc1

InChI

InChI=1S/C21H18N6O9S3/c28-37(29,30)16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(11-14)38(31,32)33)27-21(26-19)24-15-6-3-9-18(12-15)39(34,35)36/h1-12H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,22,23,24,25,26,27)

Property Name	Value
Molecular Formula	C21H18N6O9S3
Molecular Weight	594.03
AlogP	1.11
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	247.56
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C21H18N6O9S3

Molecular Weight

594.03

AlogP

1.11

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

247.56

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	29850-38-2
NORMAN SUSDAT
FDA SRS	92S6P59UEK
PubChem	122494
ChemSpider	107010.0

Resources

Reference

CAS NUMBER

29850-38-2

NORMAN SUSDAT

FDA SRS

92S6P59UEK

PubChem

122494

ChemSpider

107010.0

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

BENZENESULFONIC ACID, 3,3',3''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRIS-

Structure

Physicochemical Descriptors

Cross References