EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	4J5PON3RVH

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

4J5PON3RVH


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


InChI Key	TVGPWOZHNCQATG-UHFFFAOYSA-L
Smiles	[Ba+2].CC(C)(C)c1ccc(cc1)C(=O)[O-].CC(C)(C)c2ccc(cc2)C(=O)[O-]
InChI	InChI=1/2C11H14O2.Ba/c21-11(2,3)9-6-4-8(5-7-9)10(12)13;/h24-7H,1-3H3,(H,12,13);/q;;+2/p-2

InChI Key

TVGPWOZHNCQATG-UHFFFAOYSA-L

Smiles

[Ba+2].CC(C)(C)c1ccc(cc1)C(=O)[O-].CC(C)(C)c2ccc(cc2)C(=O)[O-]

InChI

InChI=1/2C11H14O2.Ba/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2

Property Name	Value
Molecular Formula	C11H14O2.1/2Ba
Molecular Weight	492.09
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	80.26
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C11H14O2.1/2Ba

Molecular Weight

492.09

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

80.26

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	10196-68-6
NORMAN SUSDAT
FDA SRS	4J5PON3RVH

Resources

Reference

CAS NUMBER

10196-68-6

NORMAN SUSDAT

FDA SRS

4J5PON3RVH


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 4-(1,1-DIMETHYLETHYL)BENZOATE

Structure

Physicochemical Descriptors

Cross References