EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10379815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10379815


InChI Key	KJWVJLNGXBWWIH-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C1(F)F
InChI	InChI=1S/C11F22O/c12-1(4(17,18)9(26,27)28)2(13,14)5(19,20)6(21,22)8(25,3(1,15)16)34-11(32,33)7(23,24)10(29,30)31

InChI Key

KJWVJLNGXBWWIH-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C1(F)F

InChI

InChI=1S/C11F22O/c12-1(4(17,18)9(26,27)28)2(13,14)5(19,20)6(21,22)8(25,3(1,15)16)34-11(32,33)7(23,24)10(29,30)31

Property Name	Value
Molecular Formula	C11F22O1
Molecular Weight	565.96
AlogP	6.92
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C11F22O1

Molecular Weight

565.96

AlogP

6.92

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	400626-82-6
NORMAN SUSDAT
PubChem	2776113
ChemSpider	2056435.0

Resources

Reference

CAS NUMBER

400626-82-6

NORMAN SUSDAT

PubChem

2776113

ChemSpider

2056435.0

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

PERFLUORO-1-ETHYL-3-PROPOXYCYCLOHEXANE

Structure

Physicochemical Descriptors

Cross References