EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	364G5G03VC
EPA CompTox	DTXSID7024110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

364G5G03VC

EPA CompTox

DTXSID7024110


InChI Key	INISTDXBRIBGOC-UHFFFAOYSA-N
Smiles	CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChI	InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3

InChI Key

INISTDXBRIBGOC-UHFFFAOYSA-N

Smiles

CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

InChI

InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3

Property Name	Value
Molecular Formula	C26H22Cl1F3N2O3
Molecular Weight	502.13
AlogP	7.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	71.35
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H22Cl1F3N2O3

Molecular Weight

502.13

AlogP

7.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

71.35

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	69409-94-5
NORMAN SUSDAT
FDA SRS	364G5G03VC
PubChem	50516
ChemSpider	45805.0

Resources

Reference

CAS NUMBER

69409-94-5

NORMAN SUSDAT

FDA SRS

364G5G03VC

PubChem

50516

ChemSpider

45805.0

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

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Structure

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