EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4065949

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4065949


InChI Key	KRIKPLSQWRBSRS-UHFFFAOYSA-N
Smiles	O=C(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)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C13F26O/c14-1(40)2(15,16)4(18,19)6(22,23)8(26,27)10(30,31)11(32,33)9(28,29)7(24,25)5(20,21)3(17,12(34,35)36)13(37,38)39

InChI Key

KRIKPLSQWRBSRS-UHFFFAOYSA-N

Smiles

O=C(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)C(F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C13F26O/c14-1(40)2(15,16)4(18,19)6(22,23)8(26,27)10(30,31)11(32,33)9(28,29)7(24,25)5(20,21)3(17,12(34,35)36)13(37,38)39

Property Name	Value
Molecular Formula	C13F26O1
Molecular Weight	665.95
AlogP	8.03
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	17.07
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C13F26O1

Molecular Weight

665.95

AlogP

8.03

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

17.07

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	15811-52-6
NORMAN SUSDAT
PubChem	85118
ChemSpider	76768.0

Resources

Reference

CAS NUMBER

15811-52-6

NORMAN SUSDAT

PubChem

85118

ChemSpider

76768.0

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-11-METHYLDODECANOYL FLUORIDE

Structure

Physicochemical Descriptors

Cross References