EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90880217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90880217


InChI Key	XBWYIWRSPVIPCH-UHFFFAOYSA-N
Smiles	C(OC(C(C)=C)=O)CN(CCC)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F
InChI	InChI=1S/C17H16F17NO4S/c1-4-5-35(6-7-39-9(36)8(2)3)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h2,4-7H2,1,3H3

InChI Key

XBWYIWRSPVIPCH-UHFFFAOYSA-N

Smiles

C(OC(C(C)=C)=O)CN(CCC)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F

InChI

InChI=1S/C17H16F17NO4S/c1-4-5-35(6-7-39-9(36)8(2)3)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h2,4-7H2,1,3H3

Property Name	Value
Molecular Formula	C17H16F17N1O4S1
Molecular Weight	653.05
AlogP	6.11
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	63.68
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C17H16F17N1O4S1

Molecular Weight

653.05

AlogP

6.11

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

63.68

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	13285-40-0
NORMAN SUSDAT
PubChem	83302
ChemSpider	75163.0

Resources

Reference

CAS NUMBER

13285-40-0

NORMAN SUSDAT

PubChem

83302

ChemSpider

75163.0

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

2-(((HEPTADECAFLUOROOCTYL)SULPHONYL)PROPYLAMINO)ETHYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References