Mrv0541 02241204122D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
T3D1122

> <DATABASE_NAME>
t3db

> <SMILES>
[Ba++].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2

> <INCHI_KEY>
TZCXTZWJZNENPQ-UHFFFAOYSA-L

> <FORMULA>
BaO4S

> <MOLECULAR_WEIGHT>
233.39

> <EXACT_MASS>
233.856970451

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1122

> <NAME>
Barium sulfate

> <CAS>
7727-43-7

> <SYNONYMS>
Acb Pws; Actybaryte; Anatrast Pst; Artificial barite; Artificial heavy spar; Bakontal; Bar-test; Baraflave; Baricon; Baricon for suspension; Baridol; BarII sulphas; Barite; Barite (Ba(SO4)); Baritogen deluxe; Baritop; Baritop 100; Baritop g powder; Baritop p; Barium 100; Barium andreu; Barium sulfate (1:1); Barium Sulfate (2:1); Barium sulfate (BaSO4); Barium sulfate (JP15/USP); Barium sulfic acid; Barium sulfuricum; Barium sulphate; Barium sulphate, natural; Barium sulphic acid; Baro Bag Enema; Barobag; Barocat; Barocat Susp; Barodense; Baroloid; Barosperse; Barosperse 110; Barosperse Disposable Enema Units; Barosperse for Susp; Barosperse II; Barotrast; Baryta white; Baryte; Barytes; Barytes 22; Barytgen; Baryum (sulfate de); Baryx colloidal; Baryxine; Basofor; Bayrites; BF 1 (salt); BF 10 (sulfate); Blanc fixe; C.I. Pigment White 21; Caswell No. 071B; Cheetah; CI Pigment white 21; Citobaryum; Colonatrast; Danobaryt; E z cat; E-z preparations; E-z-ac; E-z-cat; E-z-cat concentrate; E-Z-Cat Liq; E-z-HD; E-z-paque; E-Z-Paque Powder for Suspension; E-z-paste esophageal cream; Enamel white; Enecat; Enemark; Eneset; Enhancer; Enterovu liquid; Entrobar; Entrobar Suspension; Entroease; Epi-c; Epi-Stat 57; Epi-Stat 61; Esobar; Esopho-cat; Esopho-Cat Crm; Esophotrast; Esophotrast esophageal cream; Eweiss; Ezcat; Finemeal; Flo-Coat Susp; Gastropaque-s; Gel-unix; HD 200 Plus; Hd 85 Barium Sulfate Susp; Hitone; Intropaque; Intropaste - Pst Orl; Lactobaryt; Liqui-Coat Hd - Sus Orl; Liquibarine; Liquid barosperse; Liquid Barosperse- Sus Orl Rt; Liquid e-z-paque; Liquid polibar; Liquid polibar plus; Liquid sol-o-pake; Liquipake; Macropaque; Medebar Plus - Sus Orl Rt; Microbar; Microfanox; Micropaque; Micropaque oral; Micropaque RD; Microtrast; Mikabarium b; Mikabarium f; Mixobar; Mixture III; Neobalgin; Neobar; Novopaque; Oesobar; Oratrast; Permanent white; Pigment white 21; Pigment White 22; Polibar; Polibar Liq; Polibar plus; Polibar Rapid; Precipitated barium sulphate; Prepcat; Radimix colon; Radio-baryx; Radiobaryt; Radiopaque; Raybar; Readi-cat; Readi-CAT 2; Recto barium; Recto-barium; Redi-flow; Rugar; Sol-o-pake; Solbar; Sparkle granules; Sulfate, barium; Sulfuric acid, barium salt (1:1); Supramike; Suspobar; Tixobar; Tomo Cat Barium Sulfate Susp; TomoCat 1000 Concentrate; Tomocat concentrate; TonoJug 2000; Tonopaque; Topcontral; Travad; Ultra-r; Umbrasol a; Unibar 100 Sus; Unibaryt; Unit-pak; Veri-o-pake; X-opac; Xylocaine viscous

> <TYPES>
Inorganic Compound; Barium Compound; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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