EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6070221

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6070221


InChI Key	UYSGWTCETIRUHO-UHFFFAOYSA-N
Smiles	C(C(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)(F)F)(F)F)CO
InChI	InChI=1S/C18H5F33O/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h52H,1-2H2

InChI Key

UYSGWTCETIRUHO-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C18H5F33O/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h52H,1-2H2

Property Name	Value
Molecular Formula	C18H5F33O1
Molecular Weight	863.98
AlogP	10.46
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	20.23
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C18H5F33O1

Molecular Weight

863.98

AlogP

10.46

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

20.23

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	65104-67-8
NORMAN SUSDAT
PubChem	103202
ChemSpider	93212.0

Resources

Reference

CAS NUMBER

65104-67-8

NORMAN SUSDAT

PubChem

103202

ChemSpider

93212.0

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-(PERFLUOROHEXADECYL)ETHANOL

Structure

Physicochemical Descriptors

Cross References