Mrv0541 02241205422D          

 31 34  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -0.9271    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 31  2  0  0  0  0
 10 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1361

> <DATABASE_NAME>
t3db

> <SMILES>
O[Hg]C1=C2OC3=CC(=O)C(Br)=CC3=C(C2=CC(Br)=C1O[Na])C1=CC=CC=C1C(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3

> <INCHI_KEY>
SQFDQLBYJKFDDO-UHFFFAOYSA-K

> <FORMULA>
C20H8Br2HgNa2O6

> <MOLECULAR_WEIGHT>
750.65

> <EXACT_MASS>
749.818928236

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74400355476104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,7-dibromo-3-oxo-6-(sodiooxy)-9-{2-[(sodiooxy)carbonyl]phenyl}-3H-xanthen-5-yl]mercurol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.296899999999999

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.603582750895487

> <JCHEM_PKA_STRONGEST_BASIC>
2.4692728981952032

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
118.48359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,7-dibromo-6-oxo-3-(sodiooxy)-9-{2-[(sodiooxy)carbonyl]phenyl}xanthen-4-yl]mercurol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1361

> <NAME>
Merbromin

> <CAS>
129-16-8

> <SYNONYMS>
2',7'-Dibromo-5'-(hydroxymercurio)fluorescein disodium salt; Mercurochrome; Mercury dibromofluorescein disodium salt

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Organobromide; Ester; Organometallic; Bromide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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