Mrv0541 02241204332D          

  5  3  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
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  5  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
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
T3D1099

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Ba/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

> <INCHI_KEY>
AYJRCSIUFZENHW-UHFFFAOYSA-L

> <FORMULA>
CBaO3

> <MOLECULAR_WEIGHT>
197.336

> <EXACT_MASS>
197.889985139

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5155256860644877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion carbonate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion carbonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1099

> <NAME>
Barium carbonate

> <CAS>
513-77-9

> <SYNONYMS>
Barium carbonate (1:1); Barium carbonate (BaCO3); Barium carbonic acid; Barium monocarbonate; Baryta carbonica; Baryta Carbonica 4ch-30ch; Baryta Carbonica Dps D3-C1000; Baryta Carbonica Drops 5ch-9ch; Baryta carbonica homaccord; Baryta Carbonica Liquid (S No. 40); Baryum carbonicum; Baryum Carbonicum-Injeel Forte Liq (6d,12d,30d,200d/1.1ml); BF 1 (salt); BW-C3; BW-p; C.I. Pigment White 10; Carbonic acid (acd/name 4.0); Carbonic acid barium salt (1:1); Carbonic acid, barium salt; Carbonic acid, barium salt (1:1); Caswell No. 069; CI Pigment White 10; Pekana - baryta carbonica; Pigment White 10

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

$$$$