Mrv0541 02241205432D          

 12 13  0  0  0  0            999 V2000
    1.2695    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1468

> <DATABASE_NAME>
t3db

> <SMILES>
Br[Zn]1C[Zn]C[Zn](Br)[O]11CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O.2CH2.2BrH.3Zn/c1-2-4-5-3-1;;;;;;;/h1-4H2;2*1H2;2*1H;;;/q;;;;;;2*+1/p-2

> <INCHI_KEY>
CCTHTLJWXPUNGT-UHFFFAOYSA-L

> <FORMULA>
C6H12Br2OZn3

> <MOLECULAR_WEIGHT>
456.194

> <EXACT_MASS>
449.712930034

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.418696289364124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10-dibromo-5λ⁴-oxa-6,8,10-trizincaspiro[4.5]decane

> <ALOGPS_LOGP>
3.58

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.69310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dibromo-5λ⁴-oxa-6,8,10-trizincaspiro[4.5]decane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1468

> <NAME>
Nysted reagent

> <CAS>
41114-59-4

> <SYNONYMS>
bis(bromozinciomethyl)zinc tetrahydrofuran; cyclo-Dibromodi-mu-methylene[mu-(tetrahydrofuran)]trizinc

> <TYPES>
Organic Compound; Zinc Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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