EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	PP88R88K3O
EPA CompTox	DTXSID3027586

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

PP88R88K3O

EPA CompTox

DTXSID3027586


InChI Key	RRHXZLALVWBDKH-UHFFFAOYSA-M
Smiles	[Cl-].CC(=C)C(=O)OCC[N+](C)(C)C
InChI	InChI=1S/C9H18NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h1,6-7H2,2-5H3;1H/q+1;/p-1

InChI Key

RRHXZLALVWBDKH-UHFFFAOYSA-M

Smiles

[Cl-].CC(=C)C(=O)OCC[N+](C)(C)C

InChI

InChI=1S/C9H18NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h1,6-7H2,2-5H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C9H18ClNO2
Molecular Weight	207.1
AlogP	-2.18
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H18ClNO2

Molecular Weight

207.1

AlogP

-2.18

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5039-78-1
NORMAN SUSDAT
FDA SRS	PP88R88K3O

Resources

Reference

CAS NUMBER

5039-78-1

NORMAN SUSDAT

FDA SRS

PP88R88K3O

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

(2-(METHACRYLOYLOXY)ETHYL)TRIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References