EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9VJ5A62TEH
EPA CompTox	DTXSID10171856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9VJ5A62TEH

EPA CompTox

DTXSID10171856


InChI Key	CFNHDBSFANUKKQ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1
InChI	InChI=1S/C21H21NO/c1-23-21-14-12-20(13-15-21)22(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3

InChI Key

CFNHDBSFANUKKQ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1

InChI

InChI=1S/C21H21NO/c1-23-21-14-12-20(13-15-21)22(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3

Property Name	Value
Molecular Formula	C21H21N1O1
Molecular Weight	303.16
AlogP	4.9
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H21N1O1

Molecular Weight

303.16

AlogP

4.9

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

12.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	18613-55-3
NORMAN SUSDAT
FDA SRS	9VJ5A62TEH
PubChem	87727
ChemSpider	79145.0

Resources

Reference

CAS NUMBER

18613-55-3

NORMAN SUSDAT

FDA SRS

9VJ5A62TEH

PubChem

87727

ChemSpider

79145.0

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

N,N-DIBENZYL-P-ANISIDINE

Structure

Physicochemical Descriptors

Cross References