EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HKR2G643XK
EPA CompTox	DTXSID00184450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HKR2G643XK

EPA CompTox

DTXSID00184450


InChI Key	ALNLGFPQRQFZBP-UHFFFAOYSA-N
Smiles	Clc1nc(NS(=O)(=O)c2ccccc2)nc(Cl)n1
InChI	InChI=1S/C9H6Cl2N4O2S/c10-7-12-8(11)14-9(13-7)15-18(16,17)6-4-2-1-3-5-6/h1-5H,(H,12,13,14,15)

InChI Key

ALNLGFPQRQFZBP-UHFFFAOYSA-N

Smiles

Clc1nc(NS(=O)(=O)c2ccccc2)nc(Cl)n1

InChI

InChI=1S/C9H6Cl2N4O2S/c10-7-12-8(11)14-9(13-7)15-18(16,17)6-4-2-1-3-5-6/h1-5H,(H,12,13,14,15)

Property Name	Value
Molecular Formula	C9H6Cl2N4O2S1
Molecular Weight	303.96
AlogP	1.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	84.84
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H6Cl2N4O2S1

Molecular Weight

303.96

AlogP

1.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

84.84

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	30369-89-2
NORMAN SUSDAT
FDA SRS	HKR2G643XK
PubChem	35301
ChemSpider	32496.0

Resources

Reference

CAS NUMBER

30369-89-2

NORMAN SUSDAT

FDA SRS

HKR2G643XK

PubChem

35301

ChemSpider

32496.0

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

N-(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)BENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References