EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4069422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4069422


InChI Key	ZDUOTHMDVYXZBS-UHFFFAOYSA-N
Smiles	C(C(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)(F)F)(F)F)CO
InChI	InChI=1S/C16H5F29O/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h46H,1-2H2

InChI Key

ZDUOTHMDVYXZBS-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C16H5F29O/c17-3(18,1-2-46)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h46H,1-2H2

Property Name	Value
Molecular Formula	C16H5F29O1
Molecular Weight	763.99
AlogP	9.19
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	20.23
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C16H5F29O1

Molecular Weight

763.99

AlogP

9.19

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

20.23

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	60699-51-6
NORMAN SUSDAT
PubChem	108999
ChemSpider	98018.0

Resources

Reference

CAS NUMBER

60699-51-6

NORMAN SUSDAT

PubChem

108999

ChemSpider

98018.0

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

2-(PERFLUOROTETRADECYL)ETHAN-1-OL

Structure

Physicochemical Descriptors

Cross References