EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	9330J8T133
EPA CompTox	DTXSID9050430

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

9330J8T133

EPA CompTox

DTXSID9050430


InChI Key	ZGCZDEVLEULNLJ-UHFFFAOYSA-M
Smiles	[Cl-].C[N+](C)(CCOC(=O)C=C)Cc1ccccc1
InChI	InChI=1S/C14H20NO2.ClH/c1-4-14(16)17-11-10-15(2,3)12-13-8-6-5-7-9-13;/h4-9H,1,10-12H2,2-3H3;1H/q+1;/p-1

InChI Key

ZGCZDEVLEULNLJ-UHFFFAOYSA-M

Smiles

[Cl-].C[N+](C)(CCOC(=O)C=C)Cc1ccccc1

InChI

InChI=1S/C14H20NO2.ClH/c1-4-14(16)17-11-10-15(2,3)12-13-8-6-5-7-9-13;/h4-9H,1,10-12H2,2-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C14H20ClNO2
Molecular Weight	269.12
AlogP	-1.0
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H20ClNO2

Molecular Weight

269.12

AlogP

-1.0

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	46830-22-2
NORMAN SUSDAT
FDA SRS	9330J8T133

Resources

Reference

CAS NUMBER

46830-22-2

NORMAN SUSDAT

FDA SRS

9330J8T133

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

N-(2-ACRYLOYLOXYETHYL)-N-BENZYL-N,N-DIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References