Home > Compound List > Compound details
16833-52-6 molecular structure
click picture or here to close

barium(2+) ion tetraoxocyclohex-1-ene-1,2-bis(olate)

ChemBase ID: 111731
Molecular Formular: C6BaO6
Molecular Mass: 305.3876
Monoisotopic Mass: 305.87473472
SMILES and InChIs

SMILES:
[Ba+2].[O-]C1=C([O-])C(=O)C(=O)C(=O)C1=O
Canonical SMILES:
[O-]C1=C([O-])C(=O)C(=O)C(=O)C1=O.[Ba+2]
InChI:
InChI=1S/C6H2O6.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h7-8H;/q;+2/p-2
InChIKey:
CUQKYFXHLIXQIV-UHFFFAOYSA-L

Cite this record

CBID:111731 http://www.chembase.cn/molecule-111731.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
barium(2+) ion tetraoxocyclohex-1-ene-1,2-bis(olate)
IUPAC Traditional name
barium(2+) tetraoxocyclohex-1-ene-1,2-bis(olate)
Synonyms
BARIUM RHODIZONATE
CAS Number
16833-52-6
PubChem SID
162096712
PubChem CID
85605

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05220609 external link Add to cart Please log in.
Data Source Data ID
PubChem 85605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.842358  H Acceptors
H Donor LogD (pH = 5.5) -0.40101516 
LogD (pH = 7.4) -2.1732438  Log P 0.34240055 
Molar Refractivity 56.5878 cm3 Polarizability 12.208769 Å3
Polar Surface Area 114.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:20/22 expand Show data source
Safety Statements
S:28 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220609 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle