EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60370978

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60370978


InChI Key	IQHPIVLECIKIGS-UHFFFAOYSA-N
Smiles	CC(=O)N1N=C(C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C17H4F26N2O/c1-3(46)45-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43)2-4(44-45)6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40/h2H,1H3

InChI Key

IQHPIVLECIKIGS-UHFFFAOYSA-N

Smiles

CC(=O)N1N=C(C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C17H4F26N2O/c1-3(46)45-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43)2-4(44-45)6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40/h2H,1H3

Property Name	Value
Molecular Formula	C17H4F26N2O1
Molecular Weight	745.99
AlogP	8.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	34.89
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C17H4F26N2O1

Molecular Weight

745.99

AlogP

8.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

34.89

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	231953-34-7
NORMAN SUSDAT
PubChem	2735832
ChemSpider	2017517.0

Resources

Reference

CAS NUMBER

231953-34-7

NORMAN SUSDAT

PubChem

2735832

ChemSpider

2017517.0

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-ACETYL-3,5-BIS(PERFLUOROHEXYL)PYRAZOLE

Structure

Physicochemical Descriptors

Cross References