EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20556918

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20556918


InChI Key	QCWQPRUOTXVNSB-UHFFFAOYSA-N
Smiles	FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N
InChI	InChI=1S/C8F13NO/c9-2(10)3(11)23-8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)1-22

InChI Key

QCWQPRUOTXVNSB-UHFFFAOYSA-N

Smiles

FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N

InChI

InChI=1S/C8F13NO/c9-2(10)3(11)23-8(20,21)7(18,19)6(16,17)5(14,15)4(12,13)1-22

Property Name	Value
Molecular Formula	C8F13N1O1
Molecular Weight	372.98
AlogP	4.7
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	33.02
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C8F13N1O1

Molecular Weight

372.98

AlogP

4.7

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

33.02

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	120903-40-4
NORMAN SUSDAT
PubChem	14172634

Resources

Reference

CAS NUMBER

120903-40-4

NORMAN SUSDAT

PubChem

14172634

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

2,2,3,3,4,4,5,5,6,6-DECAFLUORO-6-[(TRIFLUOROETHENYL)OXY]HEXANENITRILE

Structure

Physicochemical Descriptors

Cross References