EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	548NXP6AW2
EPA CompTox	DTXSID20177480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

548NXP6AW2

EPA CompTox

DTXSID20177480


InChI Key	JESBYSXPKUMFRV-UHFFFAOYSA-N
Smiles	COc1c(cc(cc1)S(=O)(=O)N)[N+](=O)[O-]
InChI	InChI=1S/C7H8N2O5S/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3,(H2,8,12,13)

InChI Key

JESBYSXPKUMFRV-UHFFFAOYSA-N

Smiles

COc1c(cc(cc1)S(=O)(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C7H8N2O5S/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3,(H2,8,12,13)

Property Name	Value
Molecular Formula	C7H8N2O5S1
Molecular Weight	232.02
AlogP	0.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	112.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H8N2O5S1

Molecular Weight

232.02

AlogP

0.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

112.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	22939-93-1
NORMAN SUSDAT
FDA SRS	548NXP6AW2
PubChem	89910
ChemSpider	81158.0

Resources

Reference

CAS NUMBER

22939-93-1

NORMAN SUSDAT

FDA SRS

548NXP6AW2

PubChem

89910

ChemSpider

81158.0

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-METHOXY-3-NITROBENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References