EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5047376

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5047376


InChI Key	KAJJGOCSAXKXBD-UHFFFAOYSA-N
Smiles	C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)F)NC(=O)NC(=O)C3=CC(=C(C=C3Cl)F)F
InChI	InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

InChI Key

KAJJGOCSAXKXBD-UHFFFAOYSA-N

Smiles

C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)F)NC(=O)NC(=O)C3=CC(=C(C=C3Cl)F)F

InChI

InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

Property Name	Value
Molecular Formula	C20H17Cl1F3N3O4
Molecular Weight	455.09
AlogP	4.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	105.72
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H17Cl1F3N3O4

Molecular Weight

455.09

AlogP

4.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

105.72

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	648917-13-9
NORMAN SUSDAT
PubChem	12148754
ChemSpider	10631476.0

Resources

Reference

CAS NUMBER

648917-13-9

NORMAN SUSDAT

PubChem

12148754

ChemSpider

10631476.0

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

AVE2865

Structure

Physicochemical Descriptors

Cross References