EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S3ZFR69A7W
EPA CompTox	DTXSID4068668

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S3ZFR69A7W

EPA CompTox

DTXSID4068668


InChI Key	KFPBEVFQCXRYIR-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)cc1Cl
InChI	InChI=1S/C12H9Cl2NO3S/c13-10-6-8(7-11(14)12(10)16)15-19(17,18)9-4-2-1-3-5-9/h1-7,15-16H

InChI Key

KFPBEVFQCXRYIR-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)cc1Cl

InChI

InChI=1S/C12H9Cl2NO3S/c13-10-6-8(7-11(14)12(10)16)15-19(17,18)9-4-2-1-3-5-9/h1-7,15-16H

Property Name	Value
Molecular Formula	C12H9Cl2N1O3S1
Molecular Weight	316.97
AlogP	3.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.4
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H9Cl2N1O3S1

Molecular Weight

316.97

AlogP

3.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.4

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	51767-45-4
NORMAN SUSDAT
FDA SRS	S3ZFR69A7W
PubChem	103960
ChemSpider	93860.0

Resources

Reference

CAS NUMBER

51767-45-4

NORMAN SUSDAT

FDA SRS

S3ZFR69A7W

PubChem

103960

ChemSpider

93860.0

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

BENZENESULFONAMIDE, N-(3,5-DICHLORO-4-HYDROXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References