EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40880984

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40880984


InChI Key	IPXGZIINYLGNBN-UHFFFAOYSA-M
Smiles	[Na+].[H]N(CCCN(C)CCCS([O-])(=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/C13H17F13N2O5S2/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27H,2-7H2,1H3,(H,29,30,31)

InChI Key

IPXGZIINYLGNBN-UHFFFAOYSA-M

Smiles

[Na+].[H]N(CCCN(C)CCCS([O-])(=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/C13H17F13N2O5S2/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27H,2-7H2,1H3,(H,29,30,31)

Property Name	Value
Molecular Formula	C13H17F13N2O5S2
Molecular Weight	592.04
AlogP	3.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	103.78
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C13H17F13N2O5S2

Molecular Weight

592.04

AlogP

3.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

103.78

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	80621-17-6
NORMAN SUSDAT
PubChem	23662461
ChemSpider	2286353.0

Resources

Reference

CAS NUMBER

80621-17-6

NORMAN SUSDAT

PubChem

23662461

ChemSpider

2286353.0

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

SODIUM 3-(METHYL(3-(((TRIDECAFLUOROHEXYL)SULPHONYL)AMINO)PROPYL)AMINO)PROPANESULPHONATE

Structure

Physicochemical Descriptors

Cross References