EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	24N16QE4S0

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

24N16QE4S0


InChI Key	ODUILFNOMMYWTO-UHFFFAOYSA-N
Smiles	CCCCCCCCc1ccc(cc1)C(=O)CCN2CCCCC2
InChI	InChI=1S/C22H35NO/c1-2-3-4-5-6-8-11-20-12-14-21(15-13-20)22(24)16-19-23-17-9-7-10-18-23/h12-15H,2-11,16-19H2,1H3

InChI Key

ODUILFNOMMYWTO-UHFFFAOYSA-N

Smiles

CCCCCCCCc1ccc(cc1)C(=O)CCN2CCCCC2

InChI

InChI=1S/C22H35NO/c1-2-3-4-5-6-8-11-20-12-14-21(15-13-20)22(24)16-19-23-17-9-7-10-18-23/h12-15H,2-11,16-19H2,1H3

Property Name	Value
Molecular Formula	C22H35N1O1
Molecular Weight	329.27
AlogP	5.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	20.31
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H35N1O1

Molecular Weight

329.27

AlogP

5.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

20.31

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	18841-58-2
NORMAN SUSDAT
FDA SRS	24N16QE4S0

Resources

Reference

CAS NUMBER

18841-58-2

NORMAN SUSDAT

FDA SRS

24N16QE4S0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PIPOCTANONE

Structure

Physicochemical Descriptors

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