EcoDrugPlus


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

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

45U834A33Y


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	20.0
Polar Surface Area	80.26
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H46BaO4

Molecular Weight

536.24

AlogP

4.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

20.0

Polar Surface Area

80.26

Molecular species

None

Aromatic Rings

0.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

BARIUM DILAURATE

Structure

Physicochemical Descriptors

Cross References