EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XN6MM7B3VE
EPA CompTox	DTXSID30200455

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XN6MM7B3VE

EPA CompTox

DTXSID30200455


InChI Key	CSCNRHJJGXZFGX-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)S(=O)(=O)CCO
InChI	InChI=1S/C8H11NO3S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4,10H,5-6,9H2

InChI Key

CSCNRHJJGXZFGX-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)S(=O)(=O)CCO

InChI

InChI=1S/C8H11NO3S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4,10H,5-6,9H2

Property Name	Value
Molecular Formula	C8H11N1O3S1
Molecular Weight	201.05
AlogP	0.03
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	80.39
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H11N1O3S1

Molecular Weight

201.05

AlogP

0.03

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

80.39

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5246-58-2
NORMAN SUSDAT
FDA SRS	XN6MM7B3VE
PubChem	78906
ChemSpider	71241.0

Resources

Reference

CAS NUMBER

5246-58-2

NORMAN SUSDAT

FDA SRS

XN6MM7B3VE

PubChem

78906

ChemSpider

71241.0

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-((P-AMINOPHENYL)SULPHONYL)ETHANOL

Structure

Physicochemical Descriptors

Cross References