Mrv1572004161621572D          

  5  3  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
    3.4179    0.0000    0.0000 Sn  0  1  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
M  CHG  1   5   3
M  RAD  1   1   2
M  END
> <DATABASE_ID>
CHEM001066

> <DATABASE_NAME>
chemdb

> <SMILES>
[SnH+3].[CH2]CCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H9.Sn.H/c1-3-4-2;;/h1,3-4H2,2H3;;/q;+3;

> <INCHI_KEY>
PUHPEEYNXCBCEM-UHFFFAOYSA-N

> <FORMULA>
C4H10Sn

> <MOLECULAR_WEIGHT>
176.832

> <EXACT_MASS>
177.978807

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
7.9910330477349065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tin(3+) ion butyl

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.1095

> <ALOGPS_LOGS>
-0.90

> <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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tin(3+) ion monobutyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1245

> <NAME>
Monobutyltin

> <CAS>
78763-54-9

> <SYNONYMS>
Butyltin; Butyltin compounds - Monobutyl tin ion

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

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