Mrv0541 09111215272D          

 31 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7247   -4.2826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2398   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -4.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2398   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -4.1250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  4   1   1   2   1   3  -1  18  -1
M  END
> <DATABASE_ID>
T3D4914

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].[O-]C(=O)C1=CC=CC=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C([O-])=C(I)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2

> <INCHI_KEY>
IINNWAYUJNWZRM-UHFFFAOYSA-L

> <FORMULA>
C20H6I4Na2O5

> <MOLECULAR_WEIGHT>
879.8561

> <EXACT_MASS>
879.618936332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.576696591161635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
6.842255977666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.414145683544351

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.548667400206122

> <JCHEM_PKA_STRONGEST_BASIC>
1.941829350495683

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
178.223

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4914

> <NAME>
Fd&c red no. 3

> <CAS>
16423-68-0

> <SYNONYMS>
2',4',5',7'-Tetraiodofluorescein disodium salt; 2',4',5',7'-Tetraiodofluorescein, disodium salt; 2',4',5',7'-Tetraiodofluoroescein disodium salt; 2,4,5,7-Tetraiodofluorescein disodium salt; Acid red 51; Aizen Food Red 3; Calcocid erythrosine N; Canacert erythrosine BS; Cerven kysela 51; Cerven potravinarska 14; Cilefa pink b; D&C Red No. 3; Disodium 2',4',5',7'-tetraiodofluorescein; Dolkwal erythrosine; Dye FD and C Red No. 3; Edicol supra erythrosin as; Edicol supra erythrosine a; Erythrosin; Erythrosin b sodium salt; Erythrosin BS; Erythrosin extra bluish; Erythrosine; Erythrosine (indicator); Erythrosine 3B; Erythrosine b; Erythrosine b (biological stain); Erythrosine b-fo (biological stain); Erythrosine bluish; Erythrosine bluish (biological stain); Erythrosine BS; Erythrosine extra; Erythrosine extra bluish; Erythrosine extra conc. a export; Erythrosine extra pure a; Erythrosine I; Erythrosine k-fo (biological stain); Erythrosine lake; Erythrosine sodium; Erythrosine TB; Erythrosine TB extra; FD & C red no. 3; FD and C Red 3; FDC Red 3; FDC Red 3 dye; Food Color Red 3; Food Dye Red 3; Food Red 14; Food Red 3; Hexacert Red No. 3; Hexacol erythrosine BS; Iodoeosin; LB-Rot 1; Maple erythrosine; New pink bluish geigy; Red Dye No. 3; Schultz No. 887; Sodium erythrosin; Tetraiodofluorescein sodium salt; Tif na; Usacert Red No. 3

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$