EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3UGS5BZ5UJ
EPA CompTox	DTXSID50185119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3UGS5BZ5UJ

EPA CompTox

DTXSID50185119


InChI Key	UZECCNDOASGYNH-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1ccc(cc1)C#N
InChI	InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)

InChI Key

UZECCNDOASGYNH-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1ccc(cc1)C#N

InChI

InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)

Property Name	Value
Molecular Formula	C7H6N2O2S1
Molecular Weight	182.01
AlogP	0.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	83.95
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6N2O2S1

Molecular Weight

182.01

AlogP

0.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

83.95

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3119-02-6
NORMAN SUSDAT
FDA SRS	3UGS5BZ5UJ
PubChem	76566
ChemSpider	69032.0

Resources

Reference

CAS NUMBER

3119-02-6

NORMAN SUSDAT

FDA SRS

3UGS5BZ5UJ

PubChem

76566

ChemSpider

69032.0

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, P-CYANO-

Structure

Physicochemical Descriptors

Cross References