EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form


InChI Key	BHDOPTZJCSDVJE-CVBJKYQLSA-L
Smiles	[Ba+2].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]
InChI	InChI=1/2C18H34O2.Ba/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h29-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2

InChI Key

BHDOPTZJCSDVJE-CVBJKYQLSA-L

Smiles

[Ba+2].CCCCCCCCC=C/CCCCCCCC(=O)[O-].CCCCCCCCC=C/CCCCCCCC(=O)[O-]

InChI

InChI=1/2C18H34O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2

Property Name	Value
Molecular Formula	C36H66BaO4
Molecular Weight	700.4
AlogP	9.17
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	30.0
Polar Surface Area	80.26
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C36H66BaO4

Molecular Weight

700.4

AlogP

9.17

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

30.0

Polar Surface Area

80.26

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	591-65-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

591-65-1

NORMAN SUSDAT

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 DIOLEATE

Structure

Physicochemical Descriptors

Cross References