EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	54NE792QN5
EPA CompTox	DTXSID6043965

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

54NE792QN5

EPA CompTox

DTXSID6043965


InChI Key	LBGPXIPGGRQBJW-UHFFFAOYSA-N
Smiles	Cn1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1
InChI	InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1

InChI Key

LBGPXIPGGRQBJW-UHFFFAOYSA-N

Smiles

Cn1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1

InChI

InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1

Property Name	Value
Molecular Formula	C17H17N2
Molecular Weight	249.14
AlogP	3.18
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	8.81
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H17N2

Molecular Weight

249.14

AlogP

3.18

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

8.81

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	49866-87-7
NORMAN SUSDAT
FDA SRS	54NE792QN5
PubChem	39425
ChemSpider	36047.0

Resources

Reference

CAS NUMBER

49866-87-7

NORMAN SUSDAT

FDA SRS

54NE792QN5

PubChem

39425

ChemSpider

36047.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIFENZOQUAT

Structure

Physicochemical Descriptors

Cross References