EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10880416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10880416


InChI Key	KVLHRMQNRDJRKW-UHFFFAOYSA-N
Smiles	FC(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)CC1CO1
InChI	InChI=1S/C13H5F21O/c14-4(15,1-3-2-35-3)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,1-2H2

InChI Key

KVLHRMQNRDJRKW-UHFFFAOYSA-N

Smiles

FC(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)CC1CO1

InChI

InChI=1S/C13H5F21O/c14-4(15,1-3-2-35-3)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3H,1-2H2

Property Name	Value
Molecular Formula	C13H5F21O1
Molecular Weight	576.0
AlogP	7.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	12.53
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C13H5F21O1

Molecular Weight

576.0

AlogP

7.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

12.53

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	38565-54-7
NORMAN SUSDAT
PubChem	2776077
ChemSpider	2056401.0

Resources

Reference

CAS NUMBER

38565-54-7

NORMAN SUSDAT

PubChem

2776077

ChemSpider

2056401.0

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

((PERFLUORODECYL)METHYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References