EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6VU39ID7LU
EPA CompTox	DTXSID0044941

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6VU39ID7LU

EPA CompTox

DTXSID0044941


InChI Key	JBCUKQQIWSWEOK-UHFFFAOYSA-N
Smiles	Nc1ccccc1S(=O)(=O)c1ccccc1
InChI	InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2

InChI Key

JBCUKQQIWSWEOK-UHFFFAOYSA-N

Smiles

Nc1ccccc1S(=O)(=O)c1ccccc1

InChI

InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2

Property Name	Value
Molecular Formula	C12H11N1O2S1
Molecular Weight	233.05
AlogP	2.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	60.16
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H11N1O2S1

Molecular Weight

233.05

AlogP

2.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

60.16

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4273-98-7
NORMAN SUSDAT
FDA SRS	6VU39ID7LU
PubChem	77956
ChemSpider	70346.0

Resources

Reference

CAS NUMBER

4273-98-7

NORMAN SUSDAT

FDA SRS

6VU39ID7LU

PubChem

77956

ChemSpider

70346.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(PHENYLSULFONYL)ANILINE

Structure

Physicochemical Descriptors

Cross References