EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	Y64MT3C36B
EPA CompTox	DTXSID7029667

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

Y64MT3C36B

EPA CompTox

DTXSID7029667


InChI Key	SDIIFPDBZMCCLQ-UHFFFAOYSA-M
Smiles	[Li+].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
InChI	InChI=1/C22H44O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2-21H2,1H3,(H,23,24);/q;+1/p-1

InChI Key

SDIIFPDBZMCCLQ-UHFFFAOYSA-M

Smiles

[Li+].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]

InChI

InChI=1/C22H44O2.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2-21H2,1H3,(H,23,24);/q;+1/p-1

Property Name	Value
Molecular Formula	C22H43LiO2
Molecular Weight	346.34
AlogP	3.56
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	40.13
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H43LiO2

Molecular Weight

346.34

AlogP

3.56

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

40.13

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	4499-91-6
NORMAN SUSDAT
FDA SRS	Y64MT3C36B

Resources

Reference

CAS NUMBER

4499-91-6

NORMAN SUSDAT

FDA SRS

Y64MT3C36B

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

LITHIUM DOCOSANOATE

Structure

Physicochemical Descriptors

Cross References