EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9RA7WPY0RR
EPA CompTox	DTXSID50200417

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9RA7WPY0RR

EPA CompTox

DTXSID50200417


InChI Key	IZZONQFQTGCWNC-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(=NCc1ccccc1)c1ccc(OC)cc1
InChI	InChI=1S/C22H21NO2/c1-24-20-12-8-18(9-13-20)22(19-10-14-21(25-2)15-11-19)23-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3

InChI Key

IZZONQFQTGCWNC-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=NCc1ccccc1)c1ccc(OC)cc1

InChI

InChI=1S/C22H21NO2/c1-24-20-12-8-18(9-13-20)22(19-10-14-21(25-2)15-11-19)23-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3

Property Name	Value
Molecular Formula	C22H21N1O2
Molecular Weight	331.16
AlogP	4.74
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	30.82
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H21N1O2

Molecular Weight

331.16

AlogP

4.74

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

30.82

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	524-96-9
NORMAN SUSDAT
FDA SRS	9RA7WPY0RR
PubChem	68233
ChemSpider	61535.0

Resources

Reference

CAS NUMBER

524-96-9

NORMAN SUSDAT

FDA SRS

9RA7WPY0RR

PubChem

68233

ChemSpider

61535.0

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

BENZYLIMIDOBIS(P-METHOXYPHENYL)METHANE

Structure

Physicochemical Descriptors

Cross References