EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40446988

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40446988


InChI Key	XLXYXEHVIIRCGY-UHFFFAOYSA-N
Smiles	FC(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O
InChI	InChI=1S/C4HF9O3S/c5-1(6)2(7,8)16-3(9,10)4(11,12)17(13,14)15/h1H

InChI Key

XLXYXEHVIIRCGY-UHFFFAOYSA-N

Smiles

FC(F)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O

InChI

InChI=1S/C4HF9O3S/c5-1(6)2(7,8)16-3(9,10)4(11,12)17(13,14)15/h1H

Property Name	Value
Molecular Formula	C4H1F9O3S1
Molecular Weight	299.95
AlogP	2.35
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	43.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C4H1F9O3S1

Molecular Weight

299.95

AlogP

2.35

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

43.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	104729-49-9
NORMAN SUSDAT
PubChem	10881108
ChemSpider	128276.0

Resources

Reference

CAS NUMBER

104729-49-9

NORMAN SUSDAT

PubChem

10881108

ChemSpider

128276.0

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...

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Last update: Monday, 3 November 2025

1,1,2,2-TETRAFLUORO-2-(1,1,2,2-TETRAFLUOROETHOXY)ETHANE-1-SULFONYL FLUORIDE

Structure

Physicochemical Descriptors

Cross References