EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	4H9N8A8G6T
EPA CompTox	DTXSID1027637

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

4H9N8A8G6T

EPA CompTox

DTXSID1027637


InChI Key	AGXUVMPSUKZYDT-UHFFFAOYSA-L
Smiles	[Ba+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
InChI	InChI=1/2C18H36O2.Ba/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h22-17H2,1H3,(H,19,20);/q;;+2/p-2

InChI Key

AGXUVMPSUKZYDT-UHFFFAOYSA-L

Smiles

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

InChI

InChI=1/2C18H36O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

Property Name	Value
Molecular Formula	C36H70BaO4
Molecular Weight	704.43
AlogP	9.61
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	32.0
Polar Surface Area	80.26
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C36H70BaO4

Molecular Weight

704.43

AlogP

9.61

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

32.0

Polar Surface Area

80.26

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	6865-35-6
NORMAN SUSDAT
FDA SRS	4H9N8A8G6T

Resources

Reference

CAS NUMBER

6865-35-6

NORMAN SUSDAT

FDA SRS

4H9N8A8G6T

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

BARIUM DISTEARATE

Structure

Physicochemical Descriptors

Cross References