NP-MRD: Showing NP-Card for Tartrazine (NP0137473)

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Record Information

Version

2.0

Created at

2022-05-30 16:53:29 UTC

Updated at

2022-05-30 16:53:29 UTC

NP-MRD ID

NP0137473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tartrazine

Description

Acid yellow 23 belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Acid yellow 23 is an extremely weak basic (essentially neutral) compound (based on its pKa). Acid yellow 23 is a potentially toxic compound.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241217442D          

 34 33  0  0  0  0            999 V2000
   -3.3376    5.1923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9129    4.4598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    4.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    4.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    0.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    1.6567    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -5.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -4.3646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -4.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -4.5729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9129    2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -3.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -1.3656    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.0070    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  6   1  -1   7  -1  19  -1  32   1  33   1  34   1
M  END

     RDKit          3D

 43 42  0  0  0  0  0  0  0  0999 V2000
   -0.6841   -5.2477    1.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -4.3316    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -4.5682    1.2503 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5470   -3.0980    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -2.6949    0.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.4938    0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -0.7227    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -0.2604   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.4866   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597    0.7961   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149    1.7373   -0.6546 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.0073    1.3561    0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4460    1.5396   -2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    3.3933   -0.4640 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.1438    0.3373    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.4094    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.0876   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.1237   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -2.0605    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -2.0202    0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.2522    0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.3401    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -0.0149   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.9178   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    1.5943    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    2.7815    0.0066 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5684    3.8295    1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    3.4726   -1.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672    2.0396    0.3346 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.8353    1.2992    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    0.3682    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.7833   -0.4962   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.8454   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    0.5699    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.7702    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    0.7989   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.5519   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871    1.1627   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    1.8352    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.1356    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 30  1  0
 30 31  2  0
 25 26  1  0
 26 29  1  0
 26 27  2  0
 26 28  2  0
 19  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 15  1  0
 15 16  2  0
 10 11  1  0
 11 14  1  0
 11 12  2  0
 11 13  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  6 17  1  0
 16  7  1  0
 31 22  1  0
 18 39  1  0
 23 40  1  0
 24 41  1  0
 30 42  1  0
 31 43  1  0
  8 35  1  0
  9 36  1  0
 15 37  1  0
 16 38  1  0
M  CHG  6   3  -1  14  -1  29  -1  32   1  33   1  34   1
M  END


  Mrv0541 02241217442D          

 34 33  0  0  0  0            999 V2000
   -3.3376    5.1923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9129    4.4598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    4.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    4.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    0.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    1.6567    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    1.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -5.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -4.3646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -4.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -4.5729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9129    2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -3.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -1.3656    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.0070    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  6   1  -1   7  -1  19  -1  32   1  33   1  34   1
M  END
> <DATABASE_ID>
NP0137473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[Na+].OC1=C(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)C(=NN1C1=CC=C(C=C1)S([O-])(=O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;

> <INCHI_KEY>
YXHBBEQKMVAJOH-GLCFPVLVSA-K

> <FORMULA>
C16H9N4Na3O9S2

> <MOLECULAR_WEIGHT>
534.363

> <EXACT_MASS>
533.950403311

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83909603244417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
-1.7568920831805053

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.787884472079898

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8776412865694043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.983115890403664

> <JCHEM_POLAR_SURFACE_AREA>
217.3

> <JCHEM_REFRACTIVITY>
116.69579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]pyrazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.230   9.692   0.000  0.00  0.00           O-1
HETATM    2  S   UNK     0      -5.437   8.325   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -6.925   7.602   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.304   9.255   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.882   1.586   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.239   1.710   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.750   3.093   0.000  0.00  0.00           O-1
HETATM    8  N   UNK     0       0.900  -2.001   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.107  -1.043   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.482   0.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.063   0.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.421  -1.112   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.829  -1.743   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.539   1.821   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -2.386   2.624   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.482  -9.692   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       1.464  -8.147   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       2.970  -8.243   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.323  -8.536   0.000  0.00  0.00           O-1
HETATM   20  C   UNK     0      -5.437   5.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.716   6.842   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.140   6.898   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.339   5.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.058   4.223   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.575   4.293   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.931  -3.543   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.447  -4.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.610  -5.776   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.294  -6.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.086  -5.945   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.122  -4.406   0.000  0.00  0.00           C+0
HETATM   32 Na   UNK     0       5.123  -2.549   0.000  0.00  0.00          Na+1
HETATM   33 Na   UNK     0       5.380  -0.747   0.000  0.00  0.00          Na+1
HETATM   34 Na   UNK     0       6.925  -1.880   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4   21                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6                                                            
CONECT    6    5    7   10                                                  
CONECT    7    6                                                            
CONECT    8    9   12   26                                                  
CONECT    9    8   10                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12    8   11   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   24                                                       
CONECT   16   17                                                            
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   21   25                                                       
CONECT   21    2   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   15   23   25                                                  
CONECT   25   20   24                                                       
CONECT   26    8   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   17   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   26   30                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
1310 Yellow	HMDB
1409 Yellow	HMDB
C.I. acid yellow 23	HMDB
C.I. FOOD yellow 4	HMDB
Dye yellow lake	HMDB
FD And C yellow no. 5	HMDB
FOOD Yellow no. 4	HMDB
Hexacol tartrazine	HMDB
Hidazid tartrazine	HMDB
Hydrazine yellow	HMDB
Lake yellow	HMDB
Tartar yellow FS	HMDB
Tartraphenine	HMDB
Tartrazine	HMDB
Tartrazine lake	HMDB
Tartrazine yellow 5	HMDB
Tartrazol yellow	HMDB
Yellow lake 69	HMDB
Yellow no. 5	HMDB
Trisodium 5-oxido-4-[(e)-2-(4-sulfonatophenyl)diazen-1-yl]-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid	Generator
Trisodium 5-oxido-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylate	Generator
Trisodium 5-oxido-4-[(e)-2-(4-sulphonatophenyl)diazen-1-yl]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid	Generator

Chemical Formula

C₁₆H₉N₄Na₃O₉S₂

Average Mass

534.3630 Da

Monoisotopic Mass

533.95040 Da

IUPAC Name

trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate

Traditional Name

trisodium 5-hydroxy-1-(4-sulfonatophenyl)-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]pyrazole-3-carboxylate

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].[Na+].OC1=C(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)C(=NN1C1=CC=C(C=C1)S([O-])(=O)=O)C([O-])=O

InChI Identifier

InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;

InChI Key

YXHBBEQKMVAJOH-GLCFPVLVSA-K

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 phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Pyrazole-5-carboxylic acid or derivatives
Pyrazole-3-carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic alkali metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic sodium salt
Organic salt
Organic oxide
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.3	ALOGPS
logP	-1.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	-0.98	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	217.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.7 m³·mol⁻¹	ChemAxon
Polarizability	41.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0039116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018625

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 Tartrazine (NP0137473)

MOL for NP0137473 (Tartrazine)

3D MOL for NP0137473 (Tartrazine)

3D SDF for NP0137473 (Tartrazine)

3D-SDF for NP0137473 (Tartrazine)

PDB for NP0137473 (Tartrazine)

3D PDB for NP0137473 (Tartrazine)

SMILES for NP0137473 (Tartrazine)

INCHI for NP0137473 (Tartrazine)

Structure for NP0137473 (Tartrazine)

3D Structure for NP0137473 (Tartrazine)