EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5071549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5071549


InChI Key	PDBRFOXCYVZTAU-UHFFFAOYSA-N
Smiles	CCC(=O)OCCN(CCC#N)c1ccccc1
InChI	InChI=1S/C14H18N2O2/c1-2-14(17)18-12-11-16(10-6-9-15)13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3

InChI Key

PDBRFOXCYVZTAU-UHFFFAOYSA-N

Smiles

CCC(=O)OCCN(CCC#N)c1ccccc1

InChI

InChI=1S/C14H18N2O2/c1-2-14(17)18-12-11-16(10-6-9-15)13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3

Property Name	Value
Molecular Formula	C14H18N2O2
Molecular Weight	246.14
AlogP	2.36
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	53.33
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18N2O2

Molecular Weight

246.14

AlogP

2.36

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

53.33

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68444-10-0
NORMAN SUSDAT
PubChem	110319
ChemSpider	99052.0

Resources

Reference

CAS NUMBER

68444-10-0

NORMAN SUSDAT

PubChem

110319

ChemSpider

99052.0

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-(1-OXOPROPOXY)ETHYL]PHENYLAMINO]-

Structure

Physicochemical Descriptors

Cross References