EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	45U834A33Y
EPA CompTox	DTXSID1063564

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

45U834A33Y

EPA CompTox

DTXSID1063564


InChI Key	RYTAZQLUNUCPFQ-UHFFFAOYSA-L
Smiles	[Ba+2].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]
InChI	InChI=1/2C12H24O2.Ba/c21-2-3-4-5-6-7-8-9-10-11-12(13)14;/h22-11H2,1H3,(H,13,14);/q;;+2/p-2

InChI Key

RYTAZQLUNUCPFQ-UHFFFAOYSA-L

Smiles

[Ba+2].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]

InChI

InChI=1/2C12H24O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2

Property Name	Value
Molecular Formula	C24H46BaO4
Molecular Weight	536.24
AlogP	4.93
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	80.26
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H46BaO4

Molecular Weight

536.24

AlogP

4.93

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

80.26

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	4696-57-5
NORMAN SUSDAT
FDA SRS	45U834A33Y

Resources

Reference

CAS NUMBER

4696-57-5

NORMAN SUSDAT

FDA SRS

45U834A33Y

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

BARIUM DILAURATE

Structure

Physicochemical Descriptors

Cross References