EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70880553

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70880553


InChI Key	PIINPBJRTIJQBX-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)CC(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)COC(=O)C=C
InChI	InChI=1S/C15H12F17NO4S/c1-3-7(34)37-5-4-33(2)38(35,36)6-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3H,1,4-6H2,2H3

InChI Key

PIINPBJRTIJQBX-UHFFFAOYSA-N

Smiles

C(N([S](=O)(=O)CC(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)COC(=O)C=C

InChI

InChI=1S/C15H12F17NO4S/c1-3-7(34)37-5-4-33(2)38(35,36)6-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3H,1,4-6H2,2H3

Property Name	Value
Molecular Formula	C15H12F17N1O4S1
Molecular Weight	625.02
AlogP	4.99
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	63.68
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C15H12F17N1O4S1

Molecular Weight

625.02

AlogP

4.99

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

63.68

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	66008-69-3
NORMAN SUSDAT
PubChem	105238
ChemSpider	94932.0

Resources

Reference

CAS NUMBER

66008-69-3

NORMAN SUSDAT

PubChem

105238

ChemSpider

94932.0

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...

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Last update: Monday, 3 November 2025

2-(N-((PERFLUOROOCTYL)METHYLSULFONYL)-N-METHYLAMINO)ETHYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References