EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20240840

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20240840


InChI Key	WSPGUHLVXPTGNB-UHFFFAOYSA-N
Smiles	C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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)COC(=O)C(C)=C
InChI	InChI=1S/C21H9F31O2/c1-5(2)6(53)54-4-3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h1,3-4H2,2H3

InChI Key

WSPGUHLVXPTGNB-UHFFFAOYSA-N

Smiles

C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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)COC(=O)C(C)=C

InChI

InChI=1S/C21H9F31O2/c1-5(2)6(53)54-4-3-7(22,23)9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)18(43,44)16(39,40)14(35,36)12(31,32)10(27,28)8(24,20(47,48)49)21(50,51)52/h1,3-4H2,2H3

Property Name	Value
Molecular Formula	C21H9F31O2
Molecular Weight	882.01
AlogP	10.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C21H9F31O2

Molecular Weight

882.01

AlogP

10.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	94158-64-2
NORMAN SUSDAT
PubChem	16206028
ChemSpider	17334205.0

Resources

Reference

CAS NUMBER

94158-64-2

NORMAN SUSDAT

PubChem

16206028

ChemSpider

17334205.0

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

((PERFLUORO-13-METHYLTETRADECYL)ETHYL) METHACRYLATE

Structure

Physicochemical Descriptors

Cross References