EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9BV2D1A57H
EPA CompTox	DTXSID00163705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9BV2D1A57H

EPA CompTox

DTXSID00163705


InChI Key	POQDXIFVWVZVML-UHFFFAOYSA-N
Smiles	CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3
InChI	InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3

InChI Key

POQDXIFVWVZVML-UHFFFAOYSA-N

Smiles

CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3

Property Name	Value
Molecular Formula	C21H26N2O1
Molecular Weight	322.2
AlogP	4.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	23.55
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H26N2O1

Molecular Weight

322.2

AlogP

4.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

23.55

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1474-02-8
NORMAN SUSDAT
FDA SRS	9BV2D1A57H
PubChem	252141
ChemSpider	66493.0

Resources

Reference

CAS NUMBER

1474-02-8

NORMAN SUSDAT

FDA SRS

9BV2D1A57H

PubChem

252141

ChemSpider

66493.0

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

BENZYLFENTANYL

Structure

Physicochemical Descriptors

Cross References