EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WKR5Q776YK
EPA CompTox	DTXSID00242069

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WKR5Q776YK

EPA CompTox

DTXSID00242069


InChI Key	LODDEMCQPHNFSJ-UHFFFAOYSA-N
Smiles	CCCCNS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]
InChI	InChI=1S/C10H13ClN2O4S/c1-2-3-6-12-18(16,17)8-4-5-9(11)10(7-8)13(14)15/h4-5,7,12H,2-3,6H2,1H3

InChI Key

LODDEMCQPHNFSJ-UHFFFAOYSA-N

Smiles

CCCCNS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]

InChI

InChI=1S/C10H13ClN2O4S/c1-2-3-6-12-18(16,17)8-4-5-9(11)10(7-8)13(14)15/h4-5,7,12H,2-3,6H2,1H3

Property Name	Value
Molecular Formula	C10H13Cl1N2O4S1
Molecular Weight	292.03
AlogP	2.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	89.31
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H13Cl1N2O4S1

Molecular Weight

292.03

AlogP

2.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

89.31

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	96-61-7
NORMAN SUSDAT
FDA SRS	WKR5Q776YK
PubChem	66781
ChemSpider	60146.0

Resources

Reference

CAS NUMBER

96-61-7

NORMAN SUSDAT

FDA SRS

WKR5Q776YK

PubChem

66781

ChemSpider

60146.0

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-BUTYL-4-CHLORO-3-NITROBENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References