EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20880563

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20880563


InChI Key	LIXQMBUPLJAAOE-UHFFFAOYSA-N
Smiles	C(OC=C)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI	InChI=1S/C7H6F8O/c1-2-16-3-5(10,11)7(14,15)6(12,13)4(8)9/h2,4H,1,3H2

InChI Key

LIXQMBUPLJAAOE-UHFFFAOYSA-N

Smiles

C(OC=C)C(F)(F)C(F)(F)C(F)(F)C(F)F

InChI

InChI=1S/C7H6F8O/c1-2-16-3-5(10,11)7(14,15)6(12,13)4(8)9/h2,4H,1,3H2

Property Name	Value
Molecular Formula	C7H6F8O1
Molecular Weight	258.03
AlogP	3.32
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	9.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H6F8O1

Molecular Weight

258.03

AlogP

3.32

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

9.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	66396-73-4
NORMAN SUSDAT
PubChem	3017673
ChemSpider	2285354.0

Resources

Reference

CAS NUMBER

66396-73-4

NORMAN SUSDAT

PubChem

3017673

ChemSpider

2285354.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1,2,2,3,3,4,4-OCTAFLUORO-5-(VINYLOXY)PENTANE

Structure

Physicochemical Descriptors

Cross References