EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals
Molecule Category	Salt-form
UNII	QOU5ZV191I
EPA CompTox	DTXSID8044888

Keyword(s):

Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals

Molecule Category

Salt-form

UNII

QOU5ZV191I

EPA CompTox

DTXSID8044888


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


InChI Key	VJFFDDQGMMQGTQ-UHFFFAOYSA-L
Smiles	[Ba+2].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O
InChI	InChI=1/2C8H16O2.Ba/c21-3-5-6-7(4-2)8(9)10;/h27H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

InChI Key

VJFFDDQGMMQGTQ-UHFFFAOYSA-L

Smiles

[Ba+2].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O

InChI

InChI=1/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

Property Name	Value
Molecular Formula	C16H30BaO4
Molecular Weight	424.12
AlogP	1.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	80.26
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H30BaO4

Molecular Weight

424.12

AlogP

1.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

10.0

Polar Surface Area

80.26

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2457-01-4
NORMAN SUSDAT
FDA SRS	QOU5ZV191I
PubChem	102821
ChemSpider	92879.0

Resources

Reference

CAS NUMBER

2457-01-4

NORMAN SUSDAT

FDA SRS

QOU5ZV191I

PubChem

102821

ChemSpider

92879.0


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 BIS(2-ETHYLHEXANOATE)

Structure

Physicochemical Descriptors

Cross References