EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	40KCH8YIKP
EPA CompTox	DTXSID90187157

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

40KCH8YIKP

EPA CompTox

DTXSID90187157


InChI Key	VWVAIBKHFCUSMD-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC#N
InChI	InChI=1S/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2

InChI Key

VWVAIBKHFCUSMD-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC#N

InChI

InChI=1S/C24H20N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,16H2

Property Name	Value
Molecular Formula	C24H20N2O1
Molecular Weight	352.16
AlogP	5.72
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	45.79
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H20N2O1

Molecular Weight

352.16

AlogP

5.72

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

45.79

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	335161-19-8
NORMAN SUSDAT
FDA SRS	40KCH8YIKP
PubChem	57458892
ChemSpider	26633898.0

Resources

Reference

CAS NUMBER

335161-19-8

NORMAN SUSDAT

FDA SRS

40KCH8YIKP

PubChem

57458892

ChemSpider

26633898.0

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

AM-2232

Structure

Physicochemical Descriptors

Cross References