EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	71I50E2UDI
EPA CompTox	DTXSID6040373

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

71I50E2UDI

EPA CompTox

DTXSID6040373


InChI Key	MIFOMMKAVSCNKQ-UHFFFAOYSA-N
Smiles	FC(F)(F)Oc1ccc(NC(=O)NN=C(Cc2ccc(cc2)C#N)c2cccc(c2)C(F)(F)F)cc1
InChI	InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)

InChI Key

MIFOMMKAVSCNKQ-UHFFFAOYSA-N

Smiles

FC(F)(F)Oc1ccc(NC(=O)NN=C(Cc2ccc(cc2)C#N)c2cccc(c2)C(F)(F)F)cc1

InChI

InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)

Property Name	Value
Molecular Formula	C24H16F6N4O2
Molecular Weight	506.12
AlogP	6.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	90.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C24H16F6N4O2

Molecular Weight

506.12

AlogP

6.45

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

90.0

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	139968-49-3
NORMAN SUSDAT
FDA SRS	71I50E2UDI
PubChem	20056430
ChemSpider	8003271.0

Resources

Reference

CAS NUMBER

139968-49-3

NORMAN SUSDAT

FDA SRS

71I50E2UDI

PubChem

20056430

ChemSpider

8003271.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METAFLUMIZONE

Structure

Physicochemical Descriptors

Cross References