EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DVB9WJS9RZ
EPA CompTox	DTXSID40239857

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DVB9WJS9RZ

EPA CompTox

DTXSID40239857


InChI Key	HVRZEMISTDPHLI-UHFFFAOYSA-N
Smiles	C(O)CN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C
InChI	InChI=1S/C7H9F8NO3S/c1-16(2-3-17)20(18,19)7(14,15)6(12,13)5(10,11)4(8)9/h4,17H,2-3H2,1H3

InChI Key

HVRZEMISTDPHLI-UHFFFAOYSA-N

Smiles

C(O)CN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C

InChI

InChI=1S/C7H9F8NO3S/c1-16(2-3-17)20(18,19)7(14,15)6(12,13)5(10,11)4(8)9/h4,17H,2-3H2,1H3

Property Name	Value
Molecular Formula	C7H9F8N1O3S1
Molecular Weight	339.02
AlogP	1.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	57.61
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C7H9F8N1O3S1

Molecular Weight

339.02

AlogP

1.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

57.61

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	93894-53-2
NORMAN SUSDAT
FDA SRS	DVB9WJS9RZ
PubChem	3022847
ChemSpider	2289244.0

Resources

Reference

CAS NUMBER

93894-53-2

NORMAN SUSDAT

FDA SRS

DVB9WJS9RZ

PubChem

3022847

ChemSpider

2289244.0

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

1,1,2,2,3,3,4,4-OCTAFLUORO-N-(2-HYDROXYETHYL)-N-METHYLBUTANE-1-SULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References