EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BQW5566NTZ
EPA CompTox	DTXSID8059976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BQW5566NTZ

EPA CompTox

DTXSID8059976


InChI Key	QDPPBTYBIPLUFD-UHFFFAOYSA-N
Smiles	C(N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C
InChI	InChI=1S/C11H6F17NO2S/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2,29H,1,3H2

InChI Key

QDPPBTYBIPLUFD-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C11H6F17NO2S/c1-2-3-29-32(30,31)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2,29H,1,3H2

Property Name	Value
Molecular Formula	C11H6F17N1O2S1
Molecular Weight	538.98
AlogP	5.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	46.17
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C11H6F17N1O2S1

Molecular Weight

538.98

AlogP

5.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

46.17

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	423-86-9
NORMAN SUSDAT
FDA SRS	BQW5566NTZ
PubChem	67922
ChemSpider	61239.0

Resources

Reference

CAS NUMBER

423-86-9

NORMAN SUSDAT

FDA SRS

BQW5566NTZ

PubChem

67922

ChemSpider

61239.0

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-OCTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUORO-N-2-PROPENYL-

Structure

Physicochemical Descriptors

Cross References