EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	38TGL3A00I
EPA CompTox	DTXSID10343177

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

38TGL3A00I

EPA CompTox

DTXSID10343177


InChI Key	RLKHFSNWQCZBDC-UHFFFAOYSA-N
Smiles	FN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChI	InChI=1S/C12H10FNO4S2/c13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12/h1-10H

InChI Key

RLKHFSNWQCZBDC-UHFFFAOYSA-N

Smiles

FN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1

InChI

InChI=1S/C12H10FNO4S2/c13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12/h1-10H

Property Name	Value
Molecular Formula	C12H10F1N1O4S2
Molecular Weight	315.0
AlogP	1.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	71.52
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H10F1N1O4S2

Molecular Weight

315.0

AlogP

1.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

71.52

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	133745-75-2
NORMAN SUSDAT
FDA SRS	38TGL3A00I
PubChem	588007
ChemSpider	511131.0

Resources

Reference

CAS NUMBER

133745-75-2

NORMAN SUSDAT

FDA SRS

38TGL3A00I

PubChem

588007

ChemSpider

511131.0

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

N-FLUOROBENZENESULFONIMIDE

Structure

Physicochemical Descriptors

Cross References