EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VQ58NDG0Q4
EPA CompTox	DTXSID4059176

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VQ58NDG0Q4

EPA CompTox

DTXSID4059176


InChI Key	BPUKPIBWYZWYQV-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)S(=O)(=O)F
InChI	InChI=1S/C6H6FNO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H,8H2

InChI Key

BPUKPIBWYZWYQV-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6H6FNO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H,8H2

Property Name	Value
Molecular Formula	C6H6F1N1O2S1
Molecular Weight	175.01
AlogP	0.93
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

C6H6F1N1O2S1

Molecular Weight

175.01

AlogP

0.93

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	98-62-4
NORMAN SUSDAT
FDA SRS	VQ58NDG0Q4
PubChem	66823
ChemSpider	60187.0

Resources

Reference

CAS NUMBER

98-62-4

NORMAN SUSDAT

FDA SRS

VQ58NDG0Q4

PubChem

66823

ChemSpider

60187.0

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-AMINO-

Structure

Physicochemical Descriptors

Cross References