EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S69KXZ59AB
EPA CompTox	DTXSID30230510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S69KXZ59AB

EPA CompTox

DTXSID30230510


InChI Key	VDGZERMDPAAZEJ-UHFFFAOYSA-N
Smiles	CC(=O)NCC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChI	InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)

InChI Key

VDGZERMDPAAZEJ-UHFFFAOYSA-N

Smiles

CC(=O)NCC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1

InChI

InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)

Property Name	Value
Molecular Formula	C24H29F1N2O2
Molecular Weight	396.22
AlogP	4.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	52.9
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H29F1N2O2

Molecular Weight

396.22

AlogP

4.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

52.9

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	807-31-8
NORMAN SUSDAT
FDA SRS	S69KXZ59AB
PubChem	13122
ChemSpider	12570.0

Resources

Reference

CAS NUMBER

807-31-8

NORMAN SUSDAT

FDA SRS

S69KXZ59AB

PubChem

13122

ChemSpider

12570.0

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

ACEPERONE

Structure

Physicochemical Descriptors

Cross References