EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30880493

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30880493


InChI Key	XEVYGIAXCSAAOA-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)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C
InChI	InChI=1S/C16H14F17NO4S/c1-3-8(35)38-7-5-4-6-34(2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3H,1,4-7H2,2H3

InChI Key

XEVYGIAXCSAAOA-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)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C

InChI

InChI=1S/C16H14F17NO4S/c1-3-8(35)38-7-5-4-6-34(2)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3H,1,4-7H2,2H3

Property Name	Value
Molecular Formula	C16H14F17N1O4S1
Molecular Weight	639.04
AlogP	5.72
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	63.68
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C16H14F17N1O4S1

Molecular Weight

639.04

AlogP

5.72

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

63.68

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	58920-31-3
NORMAN SUSDAT
PubChem	100884
ChemSpider	91148.0

Resources

Reference

CAS NUMBER

58920-31-3

NORMAN SUSDAT

PubChem

100884

ChemSpider

91148.0

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

4-(METHYL((PERFLUOROOCTYL)SULFONYL)AMINO)BUTYL 2-PROPENOATE

Structure

Physicochemical Descriptors

Cross References