EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80881117

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80881117


InChI Key	PKXOFTHSSGMAGM-UHFFFAOYSA-N
Smiles	FC(F)C(F)(F)C(F)(F)C(F)(F)[S](=O)(=O)O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI	InChI=1S/C8H2F16O5S2/c9-1(10)3(13,14)5(17,18)7(21,22)30(25,26)29-31(27,28)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H

InChI Key

PKXOFTHSSGMAGM-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H2F16O5S2/c9-1(10)3(13,14)5(17,18)7(21,22)30(25,26)29-31(27,28)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H

Property Name	Value
Molecular Formula	C8H2F16O5S2
Molecular Weight	545.91
AlogP	3.92
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	77.51
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C8H2F16O5S2

Molecular Weight

545.91

AlogP

3.92

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

77.51

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	93894-55-4
NORMAN SUSDAT
PubChem	44147016
ChemSpider	21165952.0

Resources

Reference

CAS NUMBER

93894-55-4

NORMAN SUSDAT

PubChem

44147016

ChemSpider

21165952.0

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-OCTAFLUOROBUTANE-1-SULPHONIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References