EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TUF52O8Y8B
EPA CompTox	DTXSID2064236

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TUF52O8Y8B

EPA CompTox

DTXSID2064236


InChI Key	QWKKYJLAUWFPDB-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)

InChI Key

QWKKYJLAUWFPDB-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)

Property Name	Value
Molecular Formula	C6H6N2O4S1
Molecular Weight	202.0
AlogP	0.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	103.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H6N2O4S1

Molecular Weight

202.0

AlogP

0.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

103.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6325-93-5
NORMAN SUSDAT
FDA SRS	TUF52O8Y8B
PubChem	22784
ChemSpider	21360.0

Resources

Reference

CAS NUMBER

6325-93-5

NORMAN SUSDAT

FDA SRS

TUF52O8Y8B

PubChem

22784

ChemSpider

21360.0

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, 4-NITRO-

Structure

Physicochemical Descriptors

Cross References