EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20895551

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20895551


InChI Key	RCYQBTCBMWWCTR-UHFFFAOYSA-N
Smiles	FC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H])(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C24H31F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h15-16H,2-14H2,1H3

InChI Key

RCYQBTCBMWWCTR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C24H31F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h15-16H,2-14H2,1H3

Property Name	Value
Molecular Formula	C24H31F17
Molecular Weight	642.22
AlogP	11.64
Number of Rotational Bond	20.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C24H31F17

Molecular Weight

642.22

AlogP

11.64

Number of Rotational Bond

20.0

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	1244062-16-5
NORMAN SUSDAT
PubChem	99648794
ChemSpider	32078171.0

Resources

Reference

CAS NUMBER

1244062-16-5

NORMAN SUSDAT

PubChem

99648794

ChemSpider

32078171.0

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

1-(PERFLUOROOCTYL)-1-HEXADECENE

Structure

Physicochemical Descriptors

Cross References