EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9GGH3B4BT8
EPA CompTox	DTXSID6067414

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9GGH3B4BT8

EPA CompTox

DTXSID6067414


InChI Key	OXJDTNIWMQCOQT-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(ccc1)S(=O)(=O)Nc1ccccc1
InChI	InChI=1S/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H

InChI Key

OXJDTNIWMQCOQT-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(ccc1)S(=O)(=O)Nc1ccccc1

InChI

InChI=1S/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H

Property Name	Value
Molecular Formula	C12H10N2O4S1
Molecular Weight	278.04
AlogP	2.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.31
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H10N2O4S1

Molecular Weight

278.04

AlogP

2.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.31

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	28791-26-6
NORMAN SUSDAT
FDA SRS	9GGH3B4BT8
PubChem	120051
ChemSpider	107174.0

Resources

Reference

CAS NUMBER

28791-26-6

NORMAN SUSDAT

FDA SRS

9GGH3B4BT8

PubChem

120051

ChemSpider

107174.0

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, 3-NITRO-N-PHENYL-

Structure

Physicochemical Descriptors

Cross References