EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	57D0GAO3RX
EPA CompTox	DTXSID0022301

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

57D0GAO3RX

EPA CompTox

DTXSID0022301


InChI Key	GBIHOLCMZGAKNG-UHFFFAOYSA-N
Smiles	CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChI	InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1

InChI Key

GBIHOLCMZGAKNG-UHFFFAOYSA-N

Smiles

CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1

InChI

InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1

Property Name	Value
Molecular Formula	C26H23F2N1O4
Molecular Weight	451.16
AlogP	6.63
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	68.55
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H23F2N1O4

Molecular Weight

451.16

AlogP

6.63

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

68.55

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	70124-77-5
NORMAN SUSDAT
FDA SRS	57D0GAO3RX
PubChem	50980
ChemSpider	46213.0

Resources

Reference

CAS NUMBER

70124-77-5

NORMAN SUSDAT

FDA SRS

57D0GAO3RX

PubChem

50980

ChemSpider

46213.0

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

FLUCYTHRINATE

Structure

Physicochemical Descriptors

Cross References