Mrv0541 02241205162D          

 12 11  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 Cl  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
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1254

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H17.3ClH.Sn/c1-3-5-7-8-6-4-2;;;;/h1,3-8H2,2H3;3*1H;/q;;;;+3/p-3

> <INCHI_KEY>
INTLMJZQCBRQAT-UHFFFAOYSA-K

> <FORMULA>
C8H17Cl3Sn

> <MOLECULAR_WEIGHT>
338.29

> <EXACT_MASS>
337.941780236

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.271969053251986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trichloro(octyl)stannane

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
2.3274

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
56.13559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stannane, trichlorooctyl-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1254

> <NAME>
Mono-n-octyltin trichloride

> <CAS>
3091-25-6

> <SYNONYMS>
Mono-N-octyltin trichloride; N-octyltin trichloride; N-octyltrichlorostannane; Octyltin trichloride; Octyltrichlorostannane; Tin, octyl-, trichloride; Trichloro(octyl)stannane; Trichloro-n-octylstannane; Trichlorooctylstannane

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

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