EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KMN4S4BCM2
EPA CompTox	DTXSID1059818

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KMN4S4BCM2

EPA CompTox

DTXSID1059818


InChI Key	HRQHLUBMODFETM-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(cc1)S(=O)(=O)F
InChI	InChI=1S/C8H8FNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)

InChI Key

HRQHLUBMODFETM-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(cc1)S(=O)(=O)F

InChI

InChI=1S/C8H8FNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H8F1N1O3S1
Molecular Weight	217.02
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	66.73
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H8F1N1O3S1

Molecular Weight

217.02

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

66.73

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	329-20-4
NORMAN SUSDAT
FDA SRS	KMN4S4BCM2
PubChem	67608
ChemSpider	60928.0

Resources

Reference

CAS NUMBER

329-20-4

NORMAN SUSDAT

FDA SRS

KMN4S4BCM2

PubChem

67608

ChemSpider

60928.0

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

BENZENESULFONYL FLUORIDE, 4-(ACETYLAMINO)-

Structure

Physicochemical Descriptors

Cross References