EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20880402

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20880402


InChI Key	QDHLRGOEEBWEIB-UHFFFAOYSA-N
Smiles	FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C15F30O5/c16-1(46)2(17,7(23,24)25)47-13(40,41)4(20,9(29,30)31)49-15(44,45)6(22,11(35,36)37)50-14(42,43)5(21,10(32,33)34)48-12(38,39)3(18,19)8(26,27)28

InChI Key

QDHLRGOEEBWEIB-UHFFFAOYSA-N

Smiles

FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C15F30O5/c16-1(46)2(17,7(23,24)25)47-13(40,41)4(20,9(29,30)31)49-15(44,45)6(22,11(35,36)37)50-14(42,43)5(21,10(32,33)34)48-12(38,39)3(18,19)8(26,27)28

Property Name	Value
Molecular Formula	C15F30O5
Molecular Weight	829.93
AlogP	9.03
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	53.99
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C15F30O5

Molecular Weight

829.93

AlogP

9.03

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

53.99

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	34761-47-2
NORMAN SUSDAT
PubChem	118188
ChemSpider	105620.0

Resources

Reference

CAS NUMBER

34761-47-2

NORMAN SUSDAT

PubChem

118188

ChemSpider

105620.0

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

PERFLUORO-2,5,8,11-TETRAMETHYL-3,6,9,12-TETRAOXAPENTADECANOYL FLUORIDE

Structure

Physicochemical Descriptors

Cross References