NP-MRD: Showing NP-Card for C.I. Acid Blue 3 (NP0336667)

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Record Information

Version

2.0

Created at

2024-09-11 07:19:53 UTC

Updated at

2024-09-11 07:19:53 UTC

NP-MRD ID

NP0336667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C.I. Acid Blue 3

Description

C.I. Acid Blue 3 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. C.I. Acid Blue 3 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241214452D          

 38 39  0  0  0  0            999 V2000
   -1.3303    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    2.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    2.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    2.1106    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5591    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    2.2040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    2.5766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2220    2.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -2.0487    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 20 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
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  CHG  3  31   1  36  -1  38   2
M  END


  Mrv0541 02241214452D          

 38 39  0  0  0  0            999 V2000
   -1.3303    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    2.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    2.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    2.1106    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5591    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    2.2040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    2.5766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2220    2.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -2.0487    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 20 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
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  CHG  3  31   1  36  -1  38   2
M  END
> <DATABASE_ID>
NP0336667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O6S2.Ca/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+2

> <INCHI_KEY>
SJQXVCGIOMJGCS-UHFFFAOYSA-N

> <FORMULA>
C27H32CaN2O6S2

> <MOLECULAR_WEIGHT>
584.761

> <EXACT_MASS>
584.132769301

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
58.619540967655965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
2.0488428122310536

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.787420975663042

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5209831662768067

> <JCHEM_PKA_STRONGEST_BASIC>
5.333963598856304

> <JCHEM_POLAR_SURFACE_AREA>
117.82

> <JCHEM_REFRACTIVITY>
170.693

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzenesulfonate

> <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  C   UNK     0      -2.483   1.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.815   0.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.188   1.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.188   3.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.910   3.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.483   3.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.028   3.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.028   1.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.316   0.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.682   1.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.682   3.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.329   4.078   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.769   0.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.769  -0.767   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.604  -1.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.604  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.707  -3.824   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.021  -3.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.065  -1.514   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.338  -5.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.021  -6.144   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.707  -5.387   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.645  -6.167   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.983  -5.292   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.328   4.876   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       4.993   4.106   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       4.210   5.462   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.750   2.795   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.855   1.527   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.855   3.067   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.544   3.940   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0      -6.644   5.397   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.976   6.167   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.125   2.754   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      -0.337   4.114   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      -1.713   4.810   0.000  0.00  0.00           O-1
HETATM   37  O   UNK     0       0.414   5.421   0.000  0.00  0.00           O+0
HETATM   38 Ca   UNK     0       7.976  -3.824   0.000  0.00  0.00          Ca+2
CONECT    1    2    6   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8   12   35                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12    7   11                                                       
CONECT   13    1    8   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18                                                       
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   11   25   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   30                                                            
CONECT   30   29   31                                                       
CONECT   31    4   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35    7   34   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
Acid blue 3	HMDB
Acid blue 3 calcium salt	HMDB
Acid blue V calcium salt	HMDB
Acidal carmine V	HMDB
Bleu patente V	HMDB
Blue ZN 3	HMDB
C.I. acid blue 3, calcium salt (2:1)	HMDB
C.I. acid blue 3, calcium salt (2:1) (8ci)	HMDB
C.I. FOOD blue 3	HMDB
C.I. FOOD blue 5	HMDB
Carmine blue V	HMDB
CI 42051	HMDB
Dai-ei acid pure blue VX	HMDB
e131	HMDB
FOOD Blue 3	HMDB
FOOD Blue 5	HMDB
L-Blau 3	HMDB
Merantine blue V	HMDB
Mitsui acid pure blue VX	HMDB
New patent blue a-ce extra	HMDB
New patent blue extra pure a	HMDB
Patent blue	HMDB
Patent blue V	HMDB
Patent blue V and L	HMDB
Patent blue V calcium salt	HMDB
Patent blue V carmine blue V	HMDB
Patent blue V hemicalcium salt	HMDB
Schultz no. 826	HMDB
Solar pure blue VX	HMDB
Xylene blue V	HMDB
Calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonic acid	Generator
Calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulphobenzene-1-sulphonate	Generator
Calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulphobenzene-1-sulphonic acid	Generator

Chemical Formula

C₂₇H₃₂CaN₂O₆S₂

Average Mass

584.7610 Da

Monoisotopic Mass

584.13277 Da

IUPAC Name

calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonate

Traditional Name

calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzenesulfonate

CAS Registry Number

Not Available

SMILES

[Ca++].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C27H32N2O6S2.Ca/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+2

InChI Key

SJQXVCGIOMJGCS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary amine
Organic calcium salt
Organic salt
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.81	ALOGPS
logP	2.05	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.69 m³·mol⁻¹	ChemAxon
Polarizability	58.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037612

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016725

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

131752215

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for C.I. Acid Blue 3 (NP0336667)

MOL for NP0336667 (C.I. Acid Blue 3)

3D MOL for NP0336667 (C.I. Acid Blue 3)

3D SDF for NP0336667 (C.I. Acid Blue 3)

3D-SDF for NP0336667 (C.I. Acid Blue 3)

PDB for NP0336667 (C.I. Acid Blue 3)

3D PDB for NP0336667 (C.I. Acid Blue 3)

SMILES for NP0336667 (C.I. Acid Blue 3)

INCHI for NP0336667 (C.I. Acid Blue 3)

Structure for NP0336667 (C.I. Acid Blue 3)

3D Structure for NP0336667 (C.I. Acid Blue 3)