EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	399SL044HN
EPA CompTox	DTXSID7021077

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

399SL044HN

EPA CompTox

DTXSID7021077


InChI Key	BCKXLBQYZLBQEK-KVVVOXFISA-M
Smiles	[Na+].CCCCCCCCC=C/CCCCCCCC(=O)[O-]
InChI	InChI=1/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1

InChI Key

BCKXLBQYZLBQEK-KVVVOXFISA-M

Smiles

[Na+].CCCCCCCCC=C/CCCCCCCC(=O)[O-]

InChI

InChI=1/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1

Property Name	Value
Molecular Formula	C18H33NaO2
Molecular Weight	304.24
AlogP	1.78
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	40.13
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H33NaO2

Molecular Weight

304.24

AlogP

1.78

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

40.13

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	143-19-1
NORMAN SUSDAT
FDA SRS	399SL044HN

Resources

Reference

CAS NUMBER

143-19-1

NORMAN SUSDAT

FDA SRS

399SL044HN

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

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