EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7VYX4ELWQM
EPA CompTox	DTXSID20440585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7VYX4ELWQM

EPA CompTox

DTXSID20440585


InChI Key	WRYIIOKOQSICTB-UHFFFAOYSA-N
Smiles	FC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCC
InChI	InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3

InChI Key

WRYIIOKOQSICTB-UHFFFAOYSA-N

Smiles

FC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCC

InChI

InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3

Property Name	Value
Molecular Formula	C14H17F13
Molecular Weight	432.11
AlogP	7.48
Number of Rotational Bond	11.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C14H17F13

Molecular Weight

432.11

AlogP

7.48

Number of Rotational Bond

11.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	133331-77-8
NORMAN SUSDAT
FDA SRS	7VYX4ELWQM
PubChem	10477896
ChemSpider	8653305.0

Resources

Reference

CAS NUMBER

133331-77-8

NORMAN SUSDAT

FDA SRS

7VYX4ELWQM

PubChem

10477896

ChemSpider

8653305.0

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

1-(PERFLUOROHEXYL)OCTANE

Structure

Physicochemical Descriptors

Cross References