EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2070508

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2070508


InChI Key	FZWFDJBZTLTRGH-UHFFFAOYSA-N
Smiles	CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C11H10F11NO4S/c1-3-6(24)27-5-4-23(2)28(25,26)11(21,22)9(16,17)7(12,13)8(14,15)10(18,19)20/h3H,1,4-5H2,2H3

InChI Key

FZWFDJBZTLTRGH-UHFFFAOYSA-N

Smiles

CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C11H10F11NO4S/c1-3-6(24)27-5-4-23(2)28(25,26)11(21,22)9(16,17)7(12,13)8(14,15)10(18,19)20/h3H,1,4-5H2,2H3

Property Name	Value
Molecular Formula	C11H10F11N1O4S1
Molecular Weight	461.02
AlogP	3.04
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	63.68
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C11H10F11N1O4S1

Molecular Weight

461.02

AlogP

3.04

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

63.68

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	67584-56-9
NORMAN SUSDAT
PubChem	105448
ChemSpider	95099.0

Resources

Reference

CAS NUMBER

67584-56-9

NORMAN SUSDAT

PubChem

105448

ChemSpider

95099.0

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

2-PROPENOIC ACID, 2-[METHYL[(UNDECAFLUOROPENTYL)SULFONYL]AMINO]ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References