EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W0194S5FOA
EPA CompTox	DTXSID0043921

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W0194S5FOA

EPA CompTox

DTXSID0043921


InChI Key	IQUFSXIQAFPIMR-UHFFFAOYSA-N
Smiles	CC(Cc1ccccc1)NCCC#N
InChI	InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3

InChI Key

IQUFSXIQAFPIMR-UHFFFAOYSA-N

Smiles

CC(Cc1ccccc1)NCCC#N

InChI

InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3

Property Name	Value
Molecular Formula	C12H16N2
Molecular Weight	188.13
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	35.82
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16N2

Molecular Weight

188.13

AlogP

2.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

35.82

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	16397-28-7
NORMAN SUSDAT
FDA SRS	W0194S5FOA
PubChem	61810
ChemSpider	55690.0

Resources

Reference

CAS NUMBER

16397-28-7

NORMAN SUSDAT

FDA SRS

W0194S5FOA

PubChem

61810

ChemSpider

55690.0

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

FENPROPOREX

Structure

Physicochemical Descriptors

Cross References