EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80371063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80371063


InChI Key	IPYGQAQYTYRSSI-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NN(C(=O)C2=CC=CC=C2)C(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H

InChI Key

IPYGQAQYTYRSSI-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=NN(C(=O)C2=CC=CC=C2)C(=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H

Property Name	Value
Molecular Formula	C22H6F26N2O1
Molecular Weight	808.01
AlogP	9.96
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	34.89
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C22H6F26N2O1

Molecular Weight

808.01

AlogP

9.96

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

34.89

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	230295-10-0
NORMAN SUSDAT
PubChem	2735979
ChemSpider	2017659.0

Resources

Reference

CAS NUMBER

230295-10-0

NORMAN SUSDAT

PubChem

2735979

ChemSpider

2017659.0

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

Structure

Physicochemical Descriptors

Cross References