EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80381965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80381965


InChI Key	KOOXQXFAIXTUHZ-UHFFFAOYSA-N
Smiles	OCC(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)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)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)47/h48H,1H2

InChI Key

KOOXQXFAIXTUHZ-UHFFFAOYSA-N

Smiles

OCC(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)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)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)47/h48H,1H2

Property Name	Value
Molecular Formula	C16H3F31O1
Molecular Weight	799.97
AlogP	9.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	20.23
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C16H3F31O1

Molecular Weight

799.97

AlogP

9.44

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

20.23

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	216144-94-4
NORMAN SUSDAT
PubChem	2782186
ChemSpider	2062351.0

Resources

Reference

CAS NUMBER

216144-94-4

NORMAN SUSDAT

PubChem

2782186

ChemSpider

2062351.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1H,1H-PERFLUOROHEXADECAN-1-OL

Structure

Physicochemical Descriptors

Cross References