EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UZ65E6P9TF
EPA CompTox	DTXSID50203165

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UZ65E6P9TF

EPA CompTox

DTXSID50203165


InChI Key	XJEVFFNOMKXBLU-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1ccc(N)cc1
InChI	InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

InChI Key

XJEVFFNOMKXBLU-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc(N)cc1

InChI

InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

Property Name	Value
Molecular Formula	C7H9N1O2S1
Molecular Weight	171.04
AlogP	0.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	60.16
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H9N1O2S1

Molecular Weight

171.04

AlogP

0.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

60.16

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5470-49-5
NORMAN SUSDAT
FDA SRS	UZ65E6P9TF
PubChem	79617
ChemSpider	61110.0

Resources

Reference

CAS NUMBER

5470-49-5

NORMAN SUSDAT

FDA SRS

UZ65E6P9TF

PubChem

79617

ChemSpider

61110.0

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-MESYLANILINE

Structure

Physicochemical Descriptors

Cross References