EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	856J14021A

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

856J14021A


InChI Key	UPHWVVKYDQHTCF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]
InChI	InChI=1/C18H39N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(3)4/h2-19H2,1H3;1H3,(H,3,4)

InChI Key

UPHWVVKYDQHTCF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC[NH3+].CC(=O)[O-]

InChI

InChI=1/C18H39N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2(3)4/h2-19H2,1H3;1H3,(H,3,4)

Property Name	Value
Molecular Formula	C20H43NO2
Molecular Weight	329.33
AlogP	6.3
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	63.32
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H43NO2

Molecular Weight

329.33

AlogP

6.3

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

63.32

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	106019
NORMAN SUSDAT
FDA SRS	856J14021A

Resources

Reference

CAS NUMBER

106019

NORMAN SUSDAT

FDA SRS

856J14021A

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

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

Last update: Monday, 3 November 2025

OCTADECYLAMMONIUM ACETATE

Structure

Physicochemical Descriptors

Cross References