Mrv1572004161622042D          

 37 36  0  0  0  0            999 V2000
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    0.1429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4576   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
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  9  7  1  0  0  0  0
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M  CHG  3   9  -1  18  -1  37   2
M  RAD  3  24   2  30   2  36   2
M  END
> <DATABASE_ID>
CHEM001641

> <DATABASE_NAME>
chemdb

> <SMILES>
[SbH3++].[C]1=CC=CC=C1.[C]1=CC=CC=C1.[C]1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O2.3C6H5.Sb.3H/c2*8-7(9)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;;;;/h2*1-5H,(H,8,9);3*1-5H;;;;/q;;;;;+2;;;/p-2

> <INCHI_KEY>
UBWKXAQOLANUMM-UHFFFAOYSA-L

> <FORMULA>
C32H28O4Sb

> <MOLECULAR_WEIGHT>
598.332

> <EXACT_MASS>
597.10257

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
11.523787293018458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.151300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1894

> <NAME>
Triphenylantimony dibenzoate

> <CAS>
57997-56-5

> <SYNONYMS>
Triphenylantimony(V) dibenzoate

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

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