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Showing NP-Card for Rose bengal sodium (NP0337047)

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Record Information
Version2.0
Created at2024-09-11 09:02:34 UTC
Updated at2024-09-11 09:02:34 UTC
NP-MRD IDNP0337047
Secondary Accession NumbersNone
Natural Product Identification
Common NameRose bengal sodium
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337047 (Rose bengal sodium)


  Mrv0541 01101307172D          

 35 36  0  0  0  0            999 V2000
    4.1066    2.9926    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.6495   -0.1614    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    3.8163    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.3413    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    3.8163    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    2.9913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5713    1.3413    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    0.5162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -1.1338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.9588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -1.1338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  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
 21 22  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  1  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 15 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 20 31  1  0  0  0  0
 19 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  4   1   1   2   1  27  -1  35  -1
M  END
Download

3D MOL for NP0337047 (Rose bengal sodium)

Download
3D SDF for NP0337047 (Rose bengal sodium)

  Mrv0541 01101307172D          

 35 36  0  0  0  0            999 V2000
    4.1066    2.9926    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.6495   -0.1614    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    3.8163    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.3413    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    3.8163    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    2.9913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5713    1.3413    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    0.5162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -1.1338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.9588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -1.1338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  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
 21 22  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  1  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 15 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
 20 31  1  0  0  0  0
 19 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  4   1   1   2   1  27  -1  35  -1
M  END
> <DATABASE_ID>
NP0337047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[O-]C(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C([O-])=C(I)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2

> <INCHI_KEY>
UWBXIFCTIZXXLS-UHFFFAOYSA-L

> <FORMULA>
C20H2Cl4I4Na2O5

> <MOLECULAR_WEIGHT>
1017.636

> <EXACT_MASS>
1015.463047032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.10327997862419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
9.258434683

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.377386046053799

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5245253021335605

> <JCHEM_PKA_STRONGEST_BASIC>
1.8122483464241397

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
197.44219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium rose bengal(2-)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337047 (Rose bengal sodium)
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PDB for NP0337047 (Rose bengal sodium)
HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1 Na   UNK     0       7.666   5.586   0.000  0.00  0.00          Na+1
HETATM    2 Na   UNK     0      -8.679  -0.301   0.000  0.00  0.00          Na+1
HETATM    3  C   UNK     0      -3.202   5.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.536   4.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.536   3.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.202   2.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.869   3.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.869   4.814   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.535   5.584   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.535   2.504   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.799   3.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.799   4.814   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.132   5.584   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.132   2.504   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.466   3.274   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.466   4.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.535   0.964   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.869   0.194   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.869  -1.346   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.535  -2.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.799  -1.346   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.799   0.194   0.000  0.00  0.00           C+0
HETATM   23  I   UNK     0      -3.202   7.124   0.000  0.00  0.00           I+0
HETATM   24  O   UNK     0      -5.870   5.584   0.000  0.00  0.00           O+0
HETATM   25  I   UNK     0      -5.870   2.504   0.000  0.00  0.00           I+0
HETATM   26  I   UNK     0       2.132   7.124   0.000  0.00  0.00           I+0
HETATM   27  O   UNK     0       4.800   5.584   0.000  0.00  0.00           O-1
HETATM   28  I   UNK     0       4.800   2.504   0.000  0.00  0.00           I+0
HETATM   29 Cl   UNK     0       2.132   0.964   0.000  0.00  0.00          Cl+0
HETATM   30 Cl   UNK     0       2.132  -2.116   0.000  0.00  0.00          Cl+0
HETATM   31 Cl   UNK     0      -0.535  -3.656   0.000  0.00  0.00          Cl+0
HETATM   32 Cl   UNK     0      -3.202  -2.116   0.000  0.00  0.00          Cl+0
HETATM   33  C   UNK     0      -3.202   0.964   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.536   0.194   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.291   2.053   0.000  0.00  0.00           O-1
CONECT    3    4    8   23                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    3    9    7                                                  
CONECT    9    8   12                                                       
CONECT   10    7   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12    9   13   11                                                  
CONECT   13   12   16   26                                                  
CONECT   14   11   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   13   27                                                  
CONECT   17   10   18   22                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   30                                                  
CONECT   22   17   21   29                                                  
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26   13                                                            
CONECT   27   16                                                            
CONECT   28   15                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   20                                                            
CONECT   32   19                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

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3D PDB for NP0337047 (Rose bengal sodium)
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SMILES for NP0337047 (Rose bengal sodium)
[Na+].[Na+].[O-]C(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C([O-])=C(I)C=C12
Download
INCHI for NP0337047 (Rose bengal sodium)
InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
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View in JSmol
Synonyms
ValueSource
Tetrachlorotetraiodofluorescein disodium saltKegg
Bengal, roseMeSH
Rose bengal sodium I 125MeSH
Rose bengal sodium I 131MeSH
Chemical FormulaC20H2Cl4I4Na2O5
Average Mass1017.6360 Da
Monoisotopic Mass1015.46305 Da
IUPAC Namedisodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
Traditional Namedisodium rose bengal(2-)
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[O-]C(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C([O-])=C(I)C=C12
InChI Identifier
InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
InChI KeyUWBXIFCTIZXXLS-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct ParentXanthenes  
Alternative Parents
Substituents
  • Xanthene
    • 

  • 2-halobenzoic acid or derivatives
    • 

  • 3-halobenzoic acid or derivatives
    • 

  • 4-halobenzoic acid or derivatives
    • 

  • Halobenzoic acid or derivatives
    • 

  • 2-halobenzoic acid
    • 

  • Halobenzoic acid
    • 

  • 4-halobenzoic acid
    • 

  • 3-halobenzoic acid
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Benzoyl
    • 

  • 1-carboxy-2-haloaromatic compound
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Phenoxide
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Aryl iodide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Vinylogous halide
    • 

  • Heteroaromatic compound
    • 

  • Cyclic ketone
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Oxacycle
    • 

  • Organic metal halide
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic sodium salt
    • 

  • Hydrocarbon derivative
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organic oxide
    • 

  • Organoiodide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.84ALOGPS
logP9.26ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)2.52ChemAxon
pKa (Strongest Basic)1.81ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area89.49 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity197.44 m³·mol⁻¹ChemAxon
Polarizability63.1 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001538  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015530  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC20347  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRose bengal  
METLIN IDNot Available
PubChem Compound32343  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available