EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067308

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067308


InChI Key	AEMNOPYAEDEKIP-UHFFFAOYSA-N
Smiles	N#CCCOCCN(CCC#N)c1ccccc1
InChI	InChI=1S/C14H17N3O/c15-8-4-10-17(11-13-18-12-5-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2

InChI Key

AEMNOPYAEDEKIP-UHFFFAOYSA-N

Smiles

N#CCCOCCN(CCC#N)c1ccccc1

InChI

InChI=1S/C14H17N3O/c15-8-4-10-17(11-13-18-12-5-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2

Property Name	Value
Molecular Formula	C14H17N3O1
Molecular Weight	243.14
AlogP	2.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	60.05
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H17N3O1

Molecular Weight

243.14

AlogP

2.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

60.05

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	27419-90-5
NORMAN SUSDAT
PubChem	117975
ChemSpider	105418.0

Resources

Reference

CAS NUMBER

27419-90-5

NORMAN SUSDAT

PubChem

117975

ChemSpider

105418.0

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

PROPANENITRILE, 3-[[2-(2-CYANOETHOXY)ETHYL]PHENYLAMINO]-

Structure

Physicochemical Descriptors

Cross References