EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PF3UC3747Y
EPA CompTox	DTXSID90867189

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PF3UC3747Y

EPA CompTox

DTXSID90867189


InChI Key	JHGHHEGZWJNCAF-UHFFFAOYSA-N
Smiles	CC(CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c2ccccc2F
InChI	InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3

InChI Key

JHGHHEGZWJNCAF-UHFFFAOYSA-N

Smiles

CC(CC#N)N(C)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c2ccccc2F

InChI

InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3

Property Name	Value
Molecular Formula	C21H21Cl1F1N3O2
Molecular Weight	401.13
AlogP	3.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	64.41
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H21Cl1F1N3O2

Molecular Weight

401.13

AlogP

3.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

64.41

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	65899-72-1
NORMAN SUSDAT
FDA SRS	PF3UC3747Y

Resources

Reference

CAS NUMBER

65899-72-1

NORMAN SUSDAT

FDA SRS

PF3UC3747Y

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

ALOZAFONE

Structure

Physicochemical Descriptors

Cross References