EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F5D36L5354
EPA CompTox	DTXSID40187844

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F5D36L5354

EPA CompTox

DTXSID40187844


InChI Key	MGSKVZWGBWPBTF-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1CCN)S(=O)(=O)F
InChI	InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2

InChI Key

MGSKVZWGBWPBTF-UHFFFAOYSA-N

Smiles

C1=CC(=CC=C1CCN)S(=O)(=O)F

InChI

InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2

Property Name	Value
Molecular Formula	C8H10F1N1O2S1
Molecular Weight	203.04
AlogP	0.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	60.16
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H10F1N1O2S1

Molecular Weight

203.04

AlogP

0.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

60.16

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	34284-75-8
NORMAN SUSDAT
FDA SRS	F5D36L5354
PubChem	1701
ChemSpider	1638.0

Resources

Reference

CAS NUMBER

34284-75-8

NORMAN SUSDAT

FDA SRS

F5D36L5354

PubChem

1701

ChemSpider

1638.0

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-(2-AMINOETHYL)BENZENESULFONYLFLUORIDE

Structure

Physicochemical Descriptors

Cross References