Mrv0541 02241205162D          

 26 25  0  0  0  0            999 V2000
    5.5663   12.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   11.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   11.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   10.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    9.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    9.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    8.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    7.1182    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    7.7016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    5.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    5.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    1.5972    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1257

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/3C8H17.ClH.Sn/c3*1-3-5-7-8-6-4-2;;/h3*1,3-8H2,2H3;1H;/q;;;;+1/p-1

> <INCHI_KEY>
MCNGJXAXOJDJKO-UHFFFAOYSA-M

> <FORMULA>
C24H51ClSn

> <MOLECULAR_WEIGHT>
493.82

> <EXACT_MASS>
494.27012591

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73410769931801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorotrioctylstannane

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
9.285

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
120.22599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stannane, chlorotrioctyl-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1257

> <NAME>
Tri-n-octyltin chloride

> <CAS>
2587-76-0

> <SYNONYMS>
Chloro(trioctyl)stannane; Chlorotrioctylstannane; Chlorotrioctyltin; Tri-N-octyltin chloride; Trioctyltin chloride

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

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