EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70881126

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70881126


InChI Key	GFKVYUIOBFJCSX-UHFFFAOYSA-M
Smiles	[I-].CC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)13(24,25)12(22,23)11(20,21)10(18,19)9(17,14(26,27)28)15(29,30)31/h34H,4-8H2,1-3H3/q+1

InChI Key

GFKVYUIOBFJCSX-UHFFFAOYSA-M

Smiles

[I-].CC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)13(24,25)12(22,23)11(20,21)10(18,19)9(17,14(26,27)28)15(29,30)31/h34H,4-8H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C16H20F17N2O2S1
Molecular Weight	627.1
AlogP	5.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	46.17
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C16H20F17N2O2S1

Molecular Weight

627.1

AlogP

5.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

46.17

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	93894-72-5
NORMAN SUSDAT
PubChem	44145347
ChemSpider	34996684.0

Resources

Reference

CAS NUMBER

93894-72-5

NORMAN SUSDAT

PubChem

44145347

ChemSpider

34996684.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIETHYL(3-(((HEPTADECAFLUOROISOOCTYL)SULPHONYL)AMINO)PROPYL)METHYLAMMONIUM IODIDE

Structure

Physicochemical Descriptors

Cross References