Mrv0541 09171416092D          

 13 12  0  0  0  0            999 V2000
    1.0534    0.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.0779    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.0779    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7279    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  CHG  4   5  -1   6  -1  12   1  13   1
M  END
> <DATABASE_ID>
CHEM003905

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[O-]B1OB2OB([O-])OB(O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/B4O7.2Na/c5-1-7-3-9-2(6)10-4(8-1)11-3;;/q-2;2*+1

> <INCHI_KEY>
UQGFMSUEHSUPRD-UHFFFAOYSA-N

> <FORMULA>
B4Na2O7

> <MOLECULAR_WEIGHT>
201.219

> <EXACT_MASS>
201.981163568

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.525766606822966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium bicyclo[3.3.1]tetraboroxane-3,7-bis(olate)

> <JCHEM_LOGP>
1.4100000000000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.610459050350986

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.336840351043559

> <JCHEM_PKA_STRONGEST_BASIC>
-1.969688979167044

> <JCHEM_POLAR_SURFACE_AREA>
104.0

> <JCHEM_REFRACTIVITY>
44.9309

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium bicyclo[3.3.1]tetraboroxane-3,7-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4949

> <NAME>
Disodium tetraborate, anhydrous

> <CAS>
1303-96-4 and 1330-43-4 and 12179-04-3

> <SYNONYMS>
Boron sodium oxide (B4Na2O7); SODIUM BORATE

> <TYPES>
Inorganic Compound; Pesticide; Insecticide; Cosmetic Toxin; Industrial/Workplace Toxin; Synthetic Compound

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