Mrv0541 02241205422D          

 15 14  0  0  0  0            999 V2000
   -0.0490    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    5.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    3.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    3.1149    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    3.3698    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    3.3698    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.2726    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
  5  7  1  0  0  0  0
  5  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
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1868

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sb](Br)(Br)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9.2BrH.Sb/c3*1-3-4-2;;;/h3*1,3-4H2,2H3;2*1H;/q;;;;;+2/p-2

> <INCHI_KEY>
TVNLJOAPGNUGKE-UHFFFAOYSA-L

> <FORMULA>
C12H27Br2Sb

> <MOLECULAR_WEIGHT>
452.91

> <EXACT_MASS>
449.951769202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88871076577443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibromotributylstibane

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
4.871900000000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.6793

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromotributylstibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1868

> <NAME>
Dibromotributylantimony

> <CAS>
16629-56-4

> <SYNONYMS>
Dibromotributylantimony(V)

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

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