EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EYX738UZ5P
EPA CompTox	DTXSID40179441

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EYX738UZ5P

EPA CompTox

DTXSID40179441


InChI Key	SEDQWOMFMIJKCU-UHFFFAOYSA-N
Smiles	CNCCON=c1c2ccccc2ccc2ccccc12
InChI	InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3

InChI Key

SEDQWOMFMIJKCU-UHFFFAOYSA-N

Smiles

CNCCON=c1c2ccccc2ccc2ccccc12

InChI

InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3

Property Name	Value
Molecular Formula	C18H18N2O1
Molecular Weight	278.14
AlogP	3.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	33.62
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H18N2O1

Molecular Weight

278.14

AlogP

3.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

33.62

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	24701-51-7
NORMAN SUSDAT
FDA SRS	EYX738UZ5P
PubChem	28876
ChemSpider	26858.0

Resources

Reference

CAS NUMBER

24701-51-7

NORMAN SUSDAT

FDA SRS

EYX738UZ5P

PubChem

28876

ChemSpider

26858.0

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

DEMEXIPTILINE

Structure

Physicochemical Descriptors

Cross References