EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1EN148D260
EPA CompTox	DTXSID7041968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1EN148D260

EPA CompTox

DTXSID7041968


InChI Key	OQOULEWDDRNBSG-UHFFFAOYNA-N
Smiles	CCCCC(Cn1ccnc1)(C#N)c1ccccc1
InChI	InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3/t16-/m1/s1

InChI Key

OQOULEWDDRNBSG-UHFFFAOYNA-N

Smiles

CCCCC(Cn1ccnc1)(C#N)c1ccccc1

InChI

InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3/t16-/m1/s1

Property Name	Value
Molecular Formula	C16H19N3
Molecular Weight	253.16
AlogP	3.53
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	41.61
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H19N3

Molecular Weight

253.16

AlogP

3.53

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

41.61

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	61019-78-1
NORMAN SUSDAT
FDA SRS	1EN148D260
ChemSpider	39671.0

Resources

Reference

CAS NUMBER

61019-78-1

NORMAN SUSDAT

FDA SRS

1EN148D260

ChemSpider

39671.0

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

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Structure

Physicochemical Descriptors

Cross References