EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40381981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40381981


InChI Key	FTECWCULPOFDJS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	InChI=1S/C24H33F17/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/h2-16H2,1H3

InChI Key

FTECWCULPOFDJS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C24H33F17/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/h2-16H2,1H3

Property Name	Value
Molecular Formula	C24H33F17
Molecular Weight	644.23
AlogP	11.87
Number of Rotational Bond	21.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C24H33F17

Molecular Weight

644.23

AlogP

11.87

Number of Rotational Bond

21.0

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	117146-18-6
NORMAN SUSDAT
PubChem	2782212
ChemSpider	2062375.0

Resources

Reference

CAS NUMBER

117146-18-6

NORMAN SUSDAT

PubChem

2782212

ChemSpider

2062375.0

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-(PERFLUORO-N-OCTYL)HEXADECANE

Structure

Physicochemical Descriptors

Cross References