EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10880456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10880456


InChI Key	YVLOLDWQUHHGGU-UHFFFAOYSA-N
Smiles	C(OC(C=C)=O)CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	InChI=1S/C18H7F27O2/c1-2-5(46)47-4-3-6(19,20)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)15(36,37)13(32,33)11(28,29)9(24,25)7(21,17(40,41)42)18(43,44)45/h2H,1,3-4H2

InChI Key

YVLOLDWQUHHGGU-UHFFFAOYSA-N

Smiles

C(OC(C=C)=O)CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18H7F27O2/c1-2-5(46)47-4-3-6(19,20)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)15(36,37)13(32,33)11(28,29)9(24,25)7(21,17(40,41)42)18(43,44)45/h2H,1,3-4H2

Property Name	Value
Molecular Formula	C18H7F27O2
Molecular Weight	768.0
AlogP	9.29
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	26.3
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C18H7F27O2

Molecular Weight

768.0

AlogP

9.29

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

26.3

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	52956-82-8
NORMAN SUSDAT
PubChem	104368
ChemSpider	94220.0

Resources

Reference

CAS NUMBER

52956-82-8

NORMAN SUSDAT

PubChem

104368

ChemSpider

94220.0

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-(PERFLUORO-11-METHYLDODECYL)ETHYL PROPENOATE

Structure

Physicochemical Descriptors

Cross References