EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80880968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80880968


InChI Key	PVMWMBHAEVDBQR-UHFFFAOYSA-N
Smiles	C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(C(C)=C)=O
InChI	InChI=1S/C17H9F23O2/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3

InChI Key

PVMWMBHAEVDBQR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C17H9F23O2/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3

Property Name	Value
Molecular Formula	C17H9F23O2
Molecular Weight	682.02
AlogP	8.41
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	26.3
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C17H9F23O2

Molecular Weight

682.02

AlogP

8.41

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

26.3

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	74256-14-7
NORMAN SUSDAT
PubChem	2776206
ChemSpider	2056527.0

Resources

Reference

CAS NUMBER

74256-14-7

NORMAN SUSDAT

PubChem

2776206

ChemSpider

2056527.0

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-9-METHYLDECYL)ETHYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References