NP-MRD: Showing NP-Card for C.I. Acid Green 50 (NP0337211)

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Record Information

Version

2.0

Created at

2024-09-11 09:50:43 UTC

Updated at

2024-09-11 09:50:44 UTC

NP-MRD ID

NP0337211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C.I. Acid Green 50

Description

C.I. Acid Green 50, also known as FOOD green S or acid brilliant green, belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. C.I. Acid Green 50 is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216432D          

 38 41  0  0  0  0            999 V2000
   -2.1424    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.0641    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.4766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.8864    0.0000 C   0  0  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  8  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  7  2  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  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
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2   8   1  31  -1
M  END


  Mrv0541 02241216432D          

 38 41  0  0  0  0            999 V2000
   -2.1424    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.0641    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.4766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.8864    0.0000 C   0  0  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  8  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  7  2  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  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
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2   8   1  31  -1
M  END
> <DATABASE_ID>
NP0337211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)

> <INCHI_KEY>
QEFJYMFUMVHTBR-UHFFFAOYSA-N

> <FORMULA>
C27H26N2O7S2

> <MOLECULAR_WEIGHT>
554.635

> <EXACT_MASS>
554.118142576

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.100108481456864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
1.9560716451644384

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.7055065112342644

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4275149538697685

> <JCHEM_PKA_STRONGEST_BASIC>
4.456053512808831

> <JCHEM_POLAR_SURFACE_AREA>
138.04999999999998

> <JCHEM_REFRACTIVITY>
170.1297

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

> <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      -3.999   3.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.999   1.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.337   1.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.337   3.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.003   0.773   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.332   3.853   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      -6.666   3.083   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.332   5.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.332   1.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.003  -0.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.337  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.337  -3.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.003  -3.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.329  -3.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.329  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.662   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.994   1.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.994   3.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.662   3.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.332   3.078   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.664  -3.853   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.997  -3.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.997  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.664  -0.773   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.672  -0.770   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      -2.672  -3.853   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      -4.007  -3.083   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.672  -5.393   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.007  -4.623   0.000  0.00  0.00           O-1
HETATM   32  S   UNK     0       5.332  -3.853   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0       6.666  -3.083   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.332  -5.393   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.666  -4.623   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       5.327   3.848   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.661   3.078   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.327   5.388   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4   11   12                                                  
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   18   22                                                  
CONECT   12    7   13   17                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   12   16   26                                                  
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   11   21                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   17   25                                                       
CONECT   27   13                                                            
CONECT   28   14   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   24   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   20   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
Acid brilliant green	HMDB
C.I. 44090	HMDB
C.I. FOOD green 4	HMDB
e142	HMDB
FOOD Green S	HMDB
Green S	HMDB
Lissamine green b	HMDB
N-[4-[[4-(Dimethylamino)phenyl](2-hydroxy-3,6-disulfO-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-1-methylmethanaminium hydroxide inner salt	HMDB
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulfO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulfanoylolic acid	Generator
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulphanoylolate	Generator
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulphanoylolic acid	Generator

Chemical Formula

C₂₇H₂₆N₂O₇S₂

Average Mass

554.6350 Da

Monoisotopic Mass

554.11814 Da

IUPAC Name

4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

Traditional Name

4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)

InChI Key

QEFJYMFUMVHTBR-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 sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
2-naphthol
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Azomethine
Sulfonyl
Organosulfonic acid
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
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	-0.94	ALOGPS
logP	1.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.13 m³·mol⁻¹	ChemAxon
Polarizability	57.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033390

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011423

KNApSAcK ID

Not Available

Chemspider ID

82526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91394

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 Green 50 (NP0337211)

MOL for NP0337211 (C.I. Acid Green 50)

3D MOL for NP0337211 (C.I. Acid Green 50)

3D SDF for NP0337211 (C.I. Acid Green 50)

3D-SDF for NP0337211 (C.I. Acid Green 50)

PDB for NP0337211 (C.I. Acid Green 50)

3D PDB for NP0337211 (C.I. Acid Green 50)

SMILES for NP0337211 (C.I. Acid Green 50)

INCHI for NP0337211 (C.I. Acid Green 50)

Structure for NP0337211 (C.I. Acid Green 50)

3D Structure for NP0337211 (C.I. Acid Green 50)