EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20239572

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20239572


InChI Key	QSEWDLHUEPHPCY-UHFFFAOYSA-N
Smiles	OCCN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C8H10F9NO4S/c9-5(6(10,11)12,7(13,14)15)8(16,17)23(21,22)18(1-3-19)2-4-20/h19-20H,1-4H2

InChI Key

QSEWDLHUEPHPCY-UHFFFAOYSA-N

Smiles

OCCN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C8H10F9NO4S/c9-5(6(10,11)12,7(13,14)15)8(16,17)23(21,22)18(1-3-19)2-4-20/h19-20H,1-4H2

Property Name	Value
Molecular Formula	C8H10F9N1O4S1
Molecular Weight	387.02
AlogP	1.03
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	77.84
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C8H10F9N1O4S1

Molecular Weight

387.02

AlogP

1.03

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

77.84

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93762-12-0
NORMAN SUSDAT
PubChem	3022204
ChemSpider	2288770.0

Resources

Reference

CAS NUMBER

93762-12-0

NORMAN SUSDAT

PubChem

3022204

ChemSpider

2288770.0

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

1,1,2,3,3,3-HEXAFLUORO-N,N-BIS(2-HYDROXYETHYL)-2-(TRIFLUOROMETHYL)PROPANE-1-SULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References