EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9W4SEL2UZV
EPA CompTox	DTXSID30183653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9W4SEL2UZV

EPA CompTox

DTXSID30183653


InChI Key	RGIHODWAEHCRBV-UHFFFAOYSA-N
Smiles	CN(C)CCOc1cccc(OCCN(C)C)n1
InChI	InChI=1S/C13H23N3O2/c1-15(2)8-10-17-12-6-5-7-13(14-12)18-11-9-16(3)4/h5-7H,8-11H2,1-4H3

InChI Key

RGIHODWAEHCRBV-UHFFFAOYSA-N

Smiles

CN(C)CCOc1cccc(OCCN(C)C)n1

InChI

InChI=1S/C13H23N3O2/c1-15(2)8-10-17-12-6-5-7-13(14-12)18-11-9-16(3)4/h5-7H,8-11H2,1-4H3

Property Name	Value
Molecular Formula	C13H23N3O2
Molecular Weight	253.18
AlogP	0.96
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	37.83
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H23N3O2

Molecular Weight

253.18

AlogP

0.96

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

37.83

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	29449-91-0
NORMAN SUSDAT
FDA SRS	9W4SEL2UZV
PubChem	96392
ChemSpider	87015.0

Resources

Reference

CAS NUMBER

29449-91-0

NORMAN SUSDAT

FDA SRS

9W4SEL2UZV

PubChem

96392

ChemSpider

87015.0

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

2,6-BIS(2-(DIMETHYLAMINO)ETHOXY)PYRIDINE

Structure

Physicochemical Descriptors

Cross References