Mrv1572004161622042D          

 18 12  0  0  0  0            999 V2000
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -3.0789    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.7714   -3.0789    0.0000 Sb  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  CHG  2  17  -1  18   1
M  RAD  4   1   2   5   2   9   2  13   2
M  END
> <DATABASE_ID>
CHEM001631

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[SbH4+].[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC

> <INCHI_IDENTIFIER>
InChI=1S/4C4H9.BrH.Sb.4H/c4*1-3-4-2;;;;;;/h4*1,3-4H2,2H3;1H;;;;;/q;;;;;+1;;;;/p-1

> <INCHI_KEY>
CSQQGNKBEQZZSE-UHFFFAOYSA-M

> <FORMULA>
C16H40BrSb

> <MOLECULAR_WEIGHT>
434.16

> <EXACT_MASS>
432.13515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
7.9910330477349065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.1095

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
19.114

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1884

> <NAME>
Tetrabutylantimony(V) bromide

> <CAS>
45212-19-9

> <SYNONYMS>
Tetrabutylstibanium bromide

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

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