EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W8M2G6K5SV
EPA CompTox	DTXSID90160703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W8M2G6K5SV

EPA CompTox

DTXSID90160703


InChI Key	QOQQUXGKXVOXTH-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChI	InChI=1S/C6H5ClN2O4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H,(H2,8,12,13)

InChI Key

QOQQUXGKXVOXTH-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]

InChI

InChI=1S/C6H5ClN2O4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H,(H2,8,12,13)

Property Name	Value
Molecular Formula	C6H5Cl1N2O4S1
Molecular Weight	235.97
AlogP	0.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	103.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H5Cl1N2O4S1

Molecular Weight

235.97

AlogP

0.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

103.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13852-81-8
NORMAN SUSDAT
FDA SRS	W8M2G6K5SV
PubChem	83773
ChemSpider	75594.0

Resources

Reference

CAS NUMBER

13852-81-8

NORMAN SUSDAT

FDA SRS

W8M2G6K5SV

PubChem

83773

ChemSpider

75594.0

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

4-CHLORO-2-NITROBENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References