EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	923N33416I
EPA CompTox	DTXSID60890500

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

923N33416I

EPA CompTox

DTXSID60890500


InChI Key	MJIAXOYYJWECDI-UHFFFAOYSA-L
Smiles	[Ba+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c2ccccc2
InChI	InChI=1/2C7H6O2.Ba/c28-7(9)6-4-2-1-3-5-6;/h21-5H,(H,8,9);/q;;+2/p-2

InChI Key

MJIAXOYYJWECDI-UHFFFAOYSA-L

Smiles

[Ba+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c2ccccc2

InChI

InChI=1/2C7H6O2.Ba/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

Property Name	Value
Molecular Formula	C7H6O2.1/2Ba
Molecular Weight	379.96
AlogP	-0.28
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	80.26
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C7H6O2.1/2Ba

Molecular Weight

379.96

AlogP

-0.28

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

80.26

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	533-00-6
NORMAN SUSDAT
FDA SRS	923N33416I

Resources

Reference

CAS NUMBER

533-00-6

NORMAN SUSDAT

FDA SRS

923N33416I

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 DIBENZOATE

Structure

Physicochemical Descriptors

Cross References