NP-MRD: Showing NP-Card for Allura Red AC (NP0136991)

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Record Information

Version

2.0

Created at

2022-05-30 16:38:20 UTC

Updated at

2022-05-30 16:38:20 UTC

NP-MRD ID

NP0136991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Allura Red AC

Description

Allura red AC, also known as c.I. FOOD red 17 or FD & C red no. 40, Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. It is used as a food dye and has the E number E129. Colour additive used in gelatins, puddings, custards, beverages, sauces, toppings, fruits, dairy products, bakery products, jams, jellies, condiments, meat and poultry Allura Red AC is a red azo dye that goes by several names including: Allura Red, Food Red 17, C.I. 16035, FD&C Red 40, 2-naphthalenesulfonic acid, 6-hydroxy-5-((2-methoxy-5-methyl-4-sulfophenyl)azo)-, disodium salt, and disodium 6-hydroxy-5-((2-methoxy-5-methyl-4-sulfophenyl)azo)-2-naphthalene-sulfonate. Although para-cresidine is an important reactant in the manufacture of Allura Red AC and is a known carcinogen, further studies conducted since have found no trace of para-cresidine to be present in food-grade Allura Red AC. Allura red AC is an extremely weak basic (essentially neutral) compound (based on its pKa). Allura red AC is a potentially toxic compound. Some manufacturers of Allura Red AC include: Asim Products, Sanchi Chemicals Pvt. Allura Red AC is one of many High Production Volume Chemicals.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306462D          

 30 32  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    4.9500    0.0000 C   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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 17  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  2  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.4965   -0.9220    3.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.8406    1.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.3057    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    0.1571    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.6964   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2413   -1.2966    0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.7219    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1704   -3.4897    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -2.6015   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -1.2659   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.3995   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.9406   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    2.0665   -0.8854 S   0  0  0  0  0  6  0  0  0  0  0  0
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    5.5184    3.2293   -1.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    2.5946    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    1.3757   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.5014   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.8369    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -1.1910    3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9559   -0.7784   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    3.3495    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    2.4505   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.8763    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 13  2  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  5  1  0
  5  4  2  0
  5  6  1  0
  6  9  1  0
  6  7  2  0
  6  8  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 28  2  0
 28 29  1  0
 29 30  2  0
 23 24  1  0
 24 27  1  0
 24 25  2  0
 24 26  2  0
  4  3  1  0
 30 16  1  0
 30 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
  4 34  1  0
  9 35  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 28 45  1  0
 29 46  1  0
 27 44  1  0
M  END


  Mrv0541 05061306462D          

 30 32  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    4.9500    0.0000 C   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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
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 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 17  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0136991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=C(C)C(=C1)S(O)(=O)=O)\N=N\C1=C(O)C=CC2=CC(=CC=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

> <INCHI_KEY>
UQWIHFJXDRNUDP-FMQUCBEESA-N

> <FORMULA>
C18H16N2O8S2

> <MOLECULAR_WEIGHT>
452.458

> <EXACT_MASS>
452.034806878

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.415681777381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-5-[(E)-2-(2-methoxy-5-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.4377221091803605

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.380663279106824

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.95184174708408

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6991560359944682

> <JCHEM_POLAR_SURFACE_AREA>
162.92

> <JCHEM_REFRACTIVITY>
111.55749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-[(E)-2-(2-methoxy-5-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.106   0.564   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.566  -2.104   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.207  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.127  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       9.336  -0.770   0.000  0.00  0.00           S+0
HETATM   30  S   UNK     0       2.667  10.780   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2   28                                                            
CONECT    3    6   11                                                       
CONECT    4    5   12                                                       
CONECT    5    4   13                                                       
CONECT    6    3   15                                                       
CONECT    7   10   14                                                       
CONECT    8   11   12                                                       
CONECT    9   16   17                                                       
CONECT   10    1    7   17                                                  
CONECT   11    3    8   13                                                  
CONECT   12    4    8   29                                                  
CONECT   13    5   11   18                                                  
CONECT   14    7   16   19                                                  
CONECT   15    6   18   21                                                  
CONECT   16    9   14   28                                                  
CONECT   17    9   10   30                                                  
CONECT   18   13   15   20                                                  
CONECT   19   14   20                                                       
CONECT   20   18   19                                                       
CONECT   21   15                                                            
CONECT   22   29                                                            
CONECT   23   29                                                            
CONECT   24   29                                                            
CONECT   25   30                                                            
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28    2   16                                                       
CONECT   29   12   22   23   24                                             
CONECT   30   17   25   26   27                                             
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid, 9ci	HMDB
Allura red	HMDB
Allura red ac dye	HMDB
C.I. 16035	HMDB
C.I. FOOD red 17	HMDB
Curry red	HMDB
e129	HMDB
FD & C red no. 40	HMDB
FD And C red no. 40	HMDB
FD&C red no. 40	HMDB
FOOD Red 17	HMDB
FOOD Red no. 40	HMDB
Red no. 40	HMDB
6-Hydroxy-5-[(e)-2-(2-methoxy-5-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonate	Generator
6-Hydroxy-5-[(e)-2-(2-methoxy-5-methyl-4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonate	Generator
6-Hydroxy-5-[(e)-2-(2-methoxy-5-methyl-4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonic acid	Generator

Chemical Formula

C₁₈H₁₆N₂O₈S₂

Average Mass

452.4580 Da

Monoisotopic Mass

452.03481 Da

IUPAC Name

6-hydroxy-5-[(E)-2-(2-methoxy-5-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

Traditional Name

6-hydroxy-5-[(E)-2-(2-methoxy-5-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(C)C(=C1)S(O)(=O)=O)\N=N\C1=C(O)C=CC2=CC(=CC=C12)S(O)(=O)=O

InChI Identifier

InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

InChI Key

UQWIHFJXDRNUDP-FMQUCBEESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
2-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Methoxyaniline
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Azo compound
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.35	ALOGPS
logP	-0.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.56 m³·mol⁻¹	ChemAxon
Polarizability	43.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032884

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010866

KNApSAcK ID

Not Available

Chemspider ID

26351025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allura Red AC

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Allura Red AC (NP0136991)

MOL for NP0136991 (Allura Red AC)

3D MOL for NP0136991 (Allura Red AC)

3D SDF for NP0136991 (Allura Red AC)

3D-SDF for NP0136991 (Allura Red AC)

PDB for NP0136991 (Allura Red AC)

3D PDB for NP0136991 (Allura Red AC)

SMILES for NP0136991 (Allura Red AC)

INCHI for NP0136991 (Allura Red AC)

Structure for NP0136991 (Allura Red AC)

3D Structure for NP0136991 (Allura Red AC)