EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	47BGO880HN
EPA CompTox	DTXSID3068170

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

47BGO880HN

EPA CompTox

DTXSID3068170


InChI Key	QBBJBWKVSJWYQK-UHFFFAOYSA-N
Smiles	C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO
InChI	InChI=1S/C14H5F25O/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h40H,1-2H2

InChI Key

QBBJBWKVSJWYQK-UHFFFAOYSA-N

Smiles

C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO

InChI

InChI=1S/C14H5F25O/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h40H,1-2H2

Property Name	Value
Molecular Formula	C14H5F25O1
Molecular Weight	663.99
AlogP	7.92
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	20.23
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C14H5F25O1

Molecular Weight

663.99

AlogP

7.92

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

20.23

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	39239-77-5
NORMAN SUSDAT
FDA SRS	47BGO880HN
PubChem	162368
ChemSpider	142569.0

Resources

Reference

CAS NUMBER

39239-77-5

NORMAN SUSDAT

FDA SRS

47BGO880HN

PubChem

162368

ChemSpider

142569.0

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

2-(PERFLUORODODECYL)ETHANOL

Structure

Physicochemical Descriptors

Cross References