EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9U3GT3353T
EPA CompTox	DTXSID6048919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9U3GT3353T

EPA CompTox

DTXSID6048919


InChI Key	PXDBZSCGSQSKST-UHFFFAOYSA-N
Smiles	CCOc1ccc(Cc2nc3c(ccc(c3)[N+](=O)[O-])n2CCN(CC)CC)cc1
InChI	InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

InChI Key

PXDBZSCGSQSKST-UHFFFAOYSA-N

Smiles

CCOc1ccc(Cc2nc3c(ccc(c3)[N+](=O)[O-])n2CCN(CC)CC)cc1

InChI

InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

Property Name	Value
Molecular Formula	C22H28N4O3
Molecular Weight	396.22
AlogP	4.28
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	73.43
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H28N4O3

Molecular Weight

396.22

AlogP

4.28

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

73.43

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	911-65-9
NORMAN SUSDAT
FDA SRS	9U3GT3353T
PubChem	13493
ChemSpider	12908.0

Resources

Reference

CAS NUMBER

911-65-9

NORMAN SUSDAT

FDA SRS

9U3GT3353T

PubChem

13493

ChemSpider

12908.0

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

ETONITAZENE

Structure

Physicochemical Descriptors

Cross References