EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4071005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4071005


InChI Key	ULTHBMBLJPAOJW-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)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C15F30O/c16-1(46)2(17,18)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)13(38,39)11(34,35)9(30,31)7(26,27)5(22,23)3(19,14(40,41)42)15(43,44)45

InChI Key

ULTHBMBLJPAOJW-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)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C15F30O/c16-1(46)2(17,18)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)13(38,39)11(34,35)9(30,31)7(26,27)5(22,23)3(19,14(40,41)42)15(43,44)45

Property Name	Value
Molecular Formula	C15F30O1
Molecular Weight	765.95
AlogP	9.3
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	17.07
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C15F30O1

Molecular Weight

765.95

AlogP

9.3

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

17.07

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	68025-62-7
NORMAN SUSDAT
PubChem	106413
ChemSpider	95811.0

Resources

Reference

CAS NUMBER

68025-62-7

NORMAN SUSDAT

PubChem

106413

ChemSpider

95811.0

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-13-(METHYL)TETRADECANOYL FLUORIDE

Structure

Physicochemical Descriptors

Cross References