EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40895518

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40895518


InChI Key	QUYYHUUEEGLAJK-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H]
InChI	InChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3/b16-15+

InChI Key

QUYYHUUEEGLAJK-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H]

InChI

InChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3/b16-15+

Property Name	Value
Molecular Formula	C22H31F13
Molecular Weight	542.22
AlogP	10.37
Number of Rotational Bond	18.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C22H31F13

Molecular Weight

542.22

AlogP

10.37

Number of Rotational Bond

18.0

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	1244062-15-4
NORMAN SUSDAT
PubChem	98453326
ChemSpider	32078173.0

Resources

Reference

CAS NUMBER

1244062-15-4

NORMAN SUSDAT

PubChem

98453326

ChemSpider

32078173.0

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-(HEXADEC-1-EN-1-YL)PERFLUOROHEXANE

Structure

Physicochemical Descriptors

Cross References