EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PUW79E827Q
EPA CompTox	DTXSID40201554

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PUW79E827Q

EPA CompTox

DTXSID40201554


InChI Key	XDLWNEUYUGKDTC-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)c1cc(N)c(OC)cc1
InChI	InChI=1S/C9H13NO3S/c1-3-14(11,12)7-4-5-9(13-2)8(10)6-7/h4-6H,3,10H2,1-2H3

InChI Key

XDLWNEUYUGKDTC-UHFFFAOYSA-N

Smiles

CCS(=O)(=O)c1cc(N)c(OC)cc1

InChI

InChI=1S/C9H13NO3S/c1-3-14(11,12)7-4-5-9(13-2)8(10)6-7/h4-6H,3,10H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N1O3S1
Molecular Weight	215.06
AlogP	1.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	69.39
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H13N1O3S1

Molecular Weight

215.06

AlogP

1.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

69.39

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5339-62-8
NORMAN SUSDAT
FDA SRS	PUW79E827Q
PubChem	79278
ChemSpider	71603.0

Resources

Reference

CAS NUMBER

5339-62-8

NORMAN SUSDAT

FDA SRS

PUW79E827Q

PubChem

79278

ChemSpider

71603.0

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

5-ETHYLSULPHONYL-O-ANISIDINE

Structure

Physicochemical Descriptors

Cross References