EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00365262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00365262


InChI Key	PSDFQEVOCCOOET-UHFFFAOYSA-N
Smiles	NC1=CC=CC=C1OCCOC1=CC=CC=C1N
InChI	InChI=1S/C14H16N2O2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2

InChI Key

PSDFQEVOCCOOET-UHFFFAOYSA-N

Smiles

NC1=CC=CC=C1OCCOC1=CC=CC=C1N

InChI

InChI=1S/C14H16N2O2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2

Property Name	Value
Molecular Formula	C14H16N2O2
Molecular Weight	244.12
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	70.5
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H16N2O2

Molecular Weight

244.12

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

70.5

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	52411-34-4
NORMAN SUSDAT
PubChem	1811074
ChemSpider	1415492.0

Resources

Reference

CAS NUMBER

52411-34-4

NORMAN SUSDAT

PubChem

1811074

ChemSpider

1415492.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2'-[ETHANE-1,2-DIYLBIS(OXY)]DIANILINE

Structure

Physicochemical Descriptors

Cross References