EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55H9NDH32M
EPA CompTox	DTXSID80235555

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55H9NDH32M

EPA CompTox

DTXSID80235555


InChI Key	YBIPNGRKUAVSBG-UHFFFAOYSA-N
Smiles	CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3C
InChI	InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3

InChI Key

YBIPNGRKUAVSBG-UHFFFAOYSA-N

Smiles

CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3C

InChI

InChI=1S/C22H25NO/c1-3-4-9-14-23-16-20(19-12-7-8-13-21(19)23)22(24)15-18-11-6-5-10-17(18)2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3

Property Name	Value
Molecular Formula	C22H25N1O1
Molecular Weight	319.19
AlogP	5.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	22.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H25N1O1

Molecular Weight

319.19

AlogP

5.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

22.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	864445-39-6
NORMAN SUSDAT
FDA SRS	55H9NDH32M
PubChem	11616723
ChemSpider	9791472.0

Resources

Reference

CAS NUMBER

864445-39-6

NORMAN SUSDAT

FDA SRS

55H9NDH32M

PubChem

11616723

ChemSpider

9791472.0

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

JWH-251

Structure

Physicochemical Descriptors

Cross References