Mrv0541 02241205412D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    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
  2  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
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1861

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)O[Sb](OC(C)C)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/3C3H7O.Sb/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3

> <INCHI_KEY>
HYPTXUAFIRUIRD-UHFFFAOYSA-N

> <FORMULA>
C9H21O3Sb

> <MOLECULAR_WEIGHT>
299.02

> <EXACT_MASS>
298.052887582

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.097325874208856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(propan-2-yl) stiborite

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.8474999999999993

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.355028307596153

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
48.642900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triisopropyl stiborite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1861

> <NAME>
Antimony(III) isopropoxide

> <CAS>
18770-47-3

> <SYNONYMS>
Antimony(3+) tripropan-2-olate

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

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