EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0M2W3TAG39
EPA CompTox	DTXSID6048416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0M2W3TAG39

EPA CompTox

DTXSID6048416


InChI Key	NNAIYOXJNVGUOM-UHFFFAOYSA-N
Smiles	CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChI	InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)

InChI Key

NNAIYOXJNVGUOM-UHFFFAOYSA-N

Smiles

CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

InChI

InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)

Property Name	Value
Molecular Formula	C23H29F2N3O
Molecular Weight	401.23
AlogP	4.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	39.07
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H29F2N3O

Molecular Weight

401.23

AlogP

4.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

39.07

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	75558-90-6
NORMAN SUSDAT
FDA SRS	0M2W3TAG39
PubChem	73333

Resources

Reference

CAS NUMBER

75558-90-6

NORMAN SUSDAT

FDA SRS

0M2W3TAG39

PubChem

73333

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

AMPEROZIDE

Structure

Physicochemical Descriptors

Cross References