EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1ZFB1FR98E
EPA CompTox	DTXSID70187690

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1ZFB1FR98E

EPA CompTox

DTXSID70187690


InChI Key	WNKCJOWTKXGERE-UHFFFAOYSA-N
Smiles	CCC(CN)=C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3

InChI Key

WNKCJOWTKXGERE-UHFFFAOYSA-N

Smiles

CCC(CN)=C(c1ccccc1)c1ccccc1

InChI

InChI=1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3

Property Name	Value
Molecular Formula	C17H19N1
Molecular Weight	237.15
AlogP	3.86
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	26.02
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H19N1

Molecular Weight

237.15

AlogP

3.86

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

26.02

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	341-00-4
NORMAN SUSDAT
FDA SRS	1ZFB1FR98E
PubChem	68840
ChemSpider	62073.0

Resources

Reference

CAS NUMBER

341-00-4

NORMAN SUSDAT

FDA SRS

1ZFB1FR98E

PubChem

68840

ChemSpider

62073.0

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

ETIFELMINE

Structure

Physicochemical Descriptors

Cross References