Mrv0541 02241205072D          

 14 13  0  0  0  0            999 V2000
    3.0409    6.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    3.3116    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    3.8950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    0.5511    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1243

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](Cl)(CCCC)CCCC

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

> <INCHI_KEY>
GCTFWCDSFPMHHS-UHFFFAOYSA-M

> <FORMULA>
C12H27ClSn

> <MOLECULAR_WEIGHT>
325.51

> <EXACT_MASS>
326.082325142

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.355617011545206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributyl(chloro)stannane

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
4.529400000000001

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.01400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Tin-San

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1243

> <NAME>
Tributyltin chloride

> <CAS>
1461-22-9

> <SYNONYMS>
Chloride tri-n-butyltin; Chlorotri-n-butyltin; Chlorotributylstannane; Chlorotributyltin; Monochlorotributyltin; Tin, tri-n-butyl-, chloride; Tri-n-butylchlorotin; Tri-n-butyltin chloride; Tri-normal-butyltin chloride; Tributyl tin chloride; Tributyl(chloro)stannane; Tributylchlorostannane; Tributylchlorotin; Tributylstannium chloride; Tributylstannyl chloride

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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