EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	09YNW8E5CT
EPA CompTox	DTXSID80865750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

09YNW8E5CT

EPA CompTox

DTXSID80865750


InChI Key	LBRVYMQOTUTVQR-UHFFFAOYSA-N
Smiles	OCCN1CC=CN(CCCN2c3ccccc3C=Cc4ccccc24)C=C1
InChI	InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2

InChI Key

LBRVYMQOTUTVQR-UHFFFAOYSA-N

Smiles

OCCN1CC=CN(CCCN2c3ccccc3C=Cc4ccccc24)C=C1

InChI

InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2

Property Name	Value
Molecular Formula	C24H27N3O1
Molecular Weight	373.22
AlogP	4.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	29.95
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H27N3O1

Molecular Weight

373.22

AlogP

4.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

29.95

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	35142-68-8
NORMAN SUSDAT
FDA SRS	09YNW8E5CT

Resources

Reference

CAS NUMBER

35142-68-8

NORMAN SUSDAT

FDA SRS

09YNW8E5CT

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

HOMOPIPRAMOL

Structure

Physicochemical Descriptors

Cross References