EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40234928

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40234928


InChI Key	YRNYBYSOOCBZHR-UHFFFAOYSA-M
Smiles	[K+].CCCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C11H10F13NO4S/c1-2-3-25(4-5(26)27)30(28,29)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2-4H2,1H3,(H,26,27)

InChI Key

YRNYBYSOOCBZHR-UHFFFAOYSA-M

Smiles

[K+].CCCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C11H10F13NO4S/c1-2-3-25(4-5(26)27)30(28,29)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h2-4H2,1H3,(H,26,27)

Property Name	Value
Molecular Formula	C11H10F13N1O4S1
Molecular Weight	499.01
AlogP	3.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	74.68
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C11H10F13N1O4S1

Molecular Weight

499.01

AlogP

3.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

74.68

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	85665-66-3
NORMAN SUSDAT
PubChem	56842451
ChemSpider	21165099.0

Resources

Reference

CAS NUMBER

85665-66-3

NORMAN SUSDAT

PubChem

56842451

ChemSpider

21165099.0

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

POTASSIUM N-PROPYL-N-((TRIDECAFLUOROHEXYL)SULPHONYL)GLYCINATE

Structure

Physicochemical Descriptors

Cross References