EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60880582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60880582


InChI Key	RABDXRSZMMTNLB-UHFFFAOYSA-N
Smiles	O1C(F)(F)C(F)(F)C(C(C1(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)(F)F)(F)F
InChI	InChI=1S/C14F28O/c15-1(16,2(17,18)4(21,22)6(25,26)10(33,34)13(38,39)40)3(19,20)5(23,24)8(29,30)12(37)9(31,32)7(27,28)11(35,36)14(41,42)43-12

InChI Key

RABDXRSZMMTNLB-UHFFFAOYSA-N

Smiles

O1C(F)(F)C(F)(F)C(C(C1(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)(F)F)(F)F

InChI

InChI=1S/C14F28O/c15-1(16,2(17,18)4(21,22)6(25,26)10(33,34)13(38,39)40)3(19,20)5(23,24)8(29,30)12(37)9(31,32)7(27,28)11(35,36)14(41,42)43-12

Property Name	Value
Molecular Formula	C14F28O1
Molecular Weight	715.95
AlogP	8.83
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	9.23
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C14F28O1

Molecular Weight

715.95

AlogP

8.83

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

9.23

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	68155-54-4
NORMAN SUSDAT
PubChem	109190
ChemSpider	98181.0

Resources

Reference

CAS NUMBER

68155-54-4

NORMAN SUSDAT

PubChem

109190

ChemSpider

98181.0

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

PERFLUORO-2-NONYLPENTAHYDROPYRAN

Structure

Physicochemical Descriptors

Cross References