Mrv0541 02241204132D          

 20 22  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1253

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1

> <INCHI_KEY>
NJVOZLGKTAPUTQ-UHFFFAOYSA-M

> <FORMULA>
C18H15ClSn

> <MOLECULAR_WEIGHT>
385.47

> <EXACT_MASS>
385.988424758

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.34167965986365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chlorotriphenylstannane

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
3.7810999999999995

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
82.55920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenyltin chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1253

> <NAME>
Triphenyltin chloride

> <CAS>
639-58-7

> <SYNONYMS>
Aquatin; Brestanol; Chlorotriphenylstannane; Chlorotriphenyltin; Fentin chloride; Phenostat-c; Tinmate; Tripenyltin chloride; Triphenyl tin chloride; Triphenylchlorostannane; Triphenylchlorotin; Triphenyyltin chloride

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

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