EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZS59N6RX8U
EPA CompTox	DTXSID20201911

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZS59N6RX8U

EPA CompTox

DTXSID20201911


InChI Key	JLDKNVUJLUGIBQ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(OCCCCCN2CCOCC2)cc1
InChI	InChI=1S/C15H22N2O4/c18-17(19)14-4-6-15(7-5-14)21-11-3-1-2-8-16-9-12-20-13-10-16/h4-7H,1-3,8-13H2

InChI Key

JLDKNVUJLUGIBQ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(OCCCCCN2CCOCC2)cc1

InChI

InChI=1S/C15H22N2O4/c18-17(19)14-4-6-15(7-5-14)21-11-3-1-2-8-16-9-12-20-13-10-16/h4-7H,1-3,8-13H2

Property Name	Value
Molecular Formula	C15H22N2O4
Molecular Weight	294.16
AlogP	2.48
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	64.84
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H22N2O4

Molecular Weight

294.16

AlogP

2.48

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

64.84

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	5367-26-0
NORMAN SUSDAT
FDA SRS	ZS59N6RX8U
PubChem	79328
ChemSpider	71648.0

Resources

Reference

CAS NUMBER

5367-26-0

NORMAN SUSDAT

FDA SRS

ZS59N6RX8U

PubChem

79328

ChemSpider

71648.0

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

3-CHLORO-2-NITROTOLUENE

Structure

Physicochemical Descriptors

Cross References