EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50880455

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50880455


InChI Key	DTIJQLFRKLLKHX-UHFFFAOYSA-N
Smiles	CCCN(CCOCCO)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
InChI	InChI=1S/C15H16F17NO4S/c1-2-3-33(4-6-37-7-5-34)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h34H,2-7H2,1H3

InChI Key

DTIJQLFRKLLKHX-UHFFFAOYSA-N

Smiles

CCCN(CCOCCO)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

InChI

InChI=1S/C15H16F17NO4S/c1-2-3-33(4-6-37-7-5-34)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h34H,2-7H2,1H3

Property Name	Value
Molecular Formula	C15H16F17N1O4S1
Molecular Weight	629.05
AlogP	5.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	66.84
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C15H16F17N1O4S1

Molecular Weight

629.05

AlogP

5.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

66.84

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	52550-45-5
NORMAN SUSDAT
PubChem	171169
ChemSpider	149645.0

Resources

Reference

CAS NUMBER

52550-45-5

NORMAN SUSDAT

PubChem

171169

ChemSpider

149645.0

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

POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-[2-[[(PERFLUOROOCTYL)SULFONYL]PROPYLAMINO]ETHYL]-.OMEGA.-HYDROXY-

Structure

Physicochemical Descriptors

Cross References