EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	T8AN58F7LI
EPA CompTox	DTXSID20885891

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

T8AN58F7LI

EPA CompTox

DTXSID20885891


InChI Key	OEIXGLMQZVLOQX-UHFFFAOYSA-N
Smiles	[Cl-].C[N+](C)(C)CCCNC(=O)C=C
InChI	InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H

InChI Key

OEIXGLMQZVLOQX-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H

Property Name	Value
Molecular Formula	C9H19ClN2O
Molecular Weight	206.12
AlogP	0.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	35.42
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H19ClN2O

Molecular Weight

206.12

AlogP

0.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

35.42

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	45021-77-0
NORMAN SUSDAT
FDA SRS	T8AN58F7LI

Resources

Reference

CAS NUMBER

45021-77-0

NORMAN SUSDAT

FDA SRS

T8AN58F7LI

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, 23^rd March 2026

(3-ACRYLAMIDOPROPYL)TRIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References