Mrv0541 02241205192D          

 23 24  0  0  0  0            999 V2000
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1463

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)S(=O)(=O)O[Zn]OS(=O)(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H6O4S.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2

> <INCHI_KEY>
ZNVKGUVDRSSWHV-UHFFFAOYSA-L

> <FORMULA>
C12H10O8S2Zn

> <MOLECULAR_WEIGHT>
411.742

> <EXACT_MASS>
409.910855254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94395492648665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzene-1-sulfonate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.9927999999999997

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.340165774532347

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.738105783121309

> <JCHEM_PKA_STRONGEST_BASIC>
-6.099102118784288

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
74.89400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1463

> <NAME>
Zinc phenolsulfate

> <CAS>
127-82-2

> <SYNONYMS>
1-Phenol-4-sulfonic acid zinc salt; 4-Hydroxybenzenesulfonic acid (2:1); Benzenesulfonic acid, 4-hydroxy-, zinc salt (2:1); Benzenesulfonic acid, P-hydroxy-, zinc salt (2:1); Caswell No. 921A; P-Hydroxybenzenesulfonic acid zinc salt; Phenozin; Universal ZPS; Zinc 1-phenol-4-sulfonate(p); Zinc bis(4-hydroxybenzenesulphonate); Zinc p-hydroxybenzenesulfonate; Zinc p-phenol sulfonate; Zinc p-phenolsulfonate; Zinc phenol sulfonate; Zinc phenolsulfic acid; Zinc phenolsulfonate; Zinc sulfocarbolate; Zinc sulfophenate; Zinc-1,4-phenolsulfonate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Zinc Compound; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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