EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KN1Z8WPL9U
EPA CompTox	DTXSID6059526

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KN1Z8WPL9U

EPA CompTox

DTXSID6059526


InChI Key	MWWNNNAOGWPTQY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(c1)S(=O)(=O)Cl
InChI	InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H

InChI Key

MWWNNNAOGWPTQY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc(c1)S(=O)(=O)Cl

InChI

InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H

Property Name	Value
Molecular Formula	C6H4Cl1N1O4S1
Molecular Weight	220.95
AlogP	1.52
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	77.28
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H4Cl1N1O4S1

Molecular Weight

220.95

AlogP

1.52

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

77.28

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	121-51-7
NORMAN SUSDAT
FDA SRS	KN1Z8WPL9U
PubChem	8476
ChemSpider	8163.0

Resources

Reference

CAS NUMBER

121-51-7

NORMAN SUSDAT

FDA SRS

KN1Z8WPL9U

PubChem

8476

ChemSpider

8163.0

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

BENZENESULFONYL CHLORIDE, 3-NITRO-

Structure

Physicochemical Descriptors

Cross References