Mrv0541 02241204352D          

 13  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Be  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Be  0  2  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Be  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2429   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8304   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0054   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4  -1   5  -1   6  -1   8  -1  10  -1
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
T3D1377

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O3.3Be.2H2O/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);;;;2*1H2/q;;3*+2;;/p-6

> <INCHI_KEY>
RONPSUCMFUWPHY-UHFFFAOYSA-H

> <FORMULA>
C2H2Be3O8

> <MOLECULAR_WEIGHT>
181.069

> <EXACT_MASS>
181.011513445

> <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>
triberyllium(2+) ion dihydroxide dicarbonate

> <JCHEM_LOGP>
0.25005136566666664

> <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

> <JCHEM_TRADITIONAL_IUPAC>
triberyllium(2+) ion dihydroxide dicarbonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1377

> <NAME>
Basic beryllium carbonate

> <CAS>
66104-24-3

> <SYNONYMS>
Basic beryllium carbonic acid; Beryllium carbonate, basic; Berylliumoxide carbonate; Bis(carbonato(2-))dihydroxytriberyllium

> <TYPES>
Inorganic Compound; Beryllium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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