EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5067394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5067394


InChI Key	LELPCBUDRUDINH-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C15H9F19OS/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3

InChI Key

LELPCBUDRUDINH-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C15H9F19OS/c1-5(2)6(35)36-4-3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h1,3-4H2,2H3

Property Name	Value
Molecular Formula	C15H9F19O1S1
Molecular Weight	598.01
AlogP	7.86
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	17.07
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C15H9F19O1S1

Molecular Weight

598.01

AlogP

7.86

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

17.07

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	28506-33-4
NORMAN SUSDAT
PubChem	119973
ChemSpider	106883.0

Resources

Reference

CAS NUMBER

28506-33-4

NORMAN SUSDAT

PubChem

119973

ChemSpider

106883.0

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

S-((PERFLUORO-7-(METHYL)OCTYL)ETHYL) THIOMETHACRYLATE

Structure

Physicochemical Descriptors

Cross References