EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071302


InChI Key	JLUHIZCVSXFBEG-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C
InChI	InChI=1S/C14H14F13NO4S/c1-3-8(29)32-7-5-4-6-28(2)33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3H,1,4-7H2,2H3

InChI Key

JLUHIZCVSXFBEG-UHFFFAOYSA-N

Smiles

C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C

InChI

InChI=1S/C14H14F13NO4S/c1-3-8(29)32-7-5-4-6-28(2)33(30,31)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h3H,1,4-7H2,2H3

Property Name	Value
Molecular Formula	C14H14F13N1O4S1
Molecular Weight	539.04
AlogP	4.45
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	63.68
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C14H14F13N1O4S1

Molecular Weight

539.04

AlogP

4.45

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

63.68

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	68227-98-5
NORMAN SUSDAT
PubChem	109856
ChemSpider	98696.0

Resources

Reference

CAS NUMBER

68227-98-5

NORMAN SUSDAT

PubChem

109856

ChemSpider

98696.0

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, 4-[METHYL[(TRIDECAFLUOROHEXYL)SULFONYL]AMINO]BUTYL ESTER

Structure

Physicochemical Descriptors

Cross References