EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L28F67Q5GY
EPA CompTox	DTXSID10239849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L28F67Q5GY

EPA CompTox

DTXSID10239849


InChI Key	KJXWPRQPTLIFSD-UHFFFAOYSA-N
Smiles	CCc1c(ccc(c1)[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChI	InChI=1S/C22H22N2O2/c1-2-20-15-21(24(25)26)13-14-22(20)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3

InChI Key

KJXWPRQPTLIFSD-UHFFFAOYSA-N

Smiles

CCc1c(ccc(c1)[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1

InChI

InChI=1S/C22H22N2O2/c1-2-20-15-21(24(25)26)13-14-22(20)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3

Property Name	Value
Molecular Formula	C22H22N2O2
Molecular Weight	346.17
AlogP	5.36
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	46.38
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H22N2O2

Molecular Weight

346.17

AlogP

5.36

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

46.38

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	93893-37-9
NORMAN SUSDAT
FDA SRS	L28F67Q5GY
PubChem	3022807
ChemSpider	2289214.0

Resources

Reference

CAS NUMBER

93893-37-9

NORMAN SUSDAT

FDA SRS

L28F67Q5GY

PubChem

3022807

ChemSpider

2289214.0

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-(2-ETHYL-4-NITROPHENYL)DIBENZYLAMINE

Structure

Physicochemical Descriptors

Cross References