Np mrd loader

Showing NP-Card for C.I. Food Black 1 (NP0337504)

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Record Information
Version2.0
Created at2024-09-11 11:08:42 UTC
Updated at2024-09-11 11:08:42 UTC
NP-MRD IDNP0337504
Secondary Accession NumbersNone
Natural Product Identification
Common NameC.I. Food Black 1
DescriptionC.I. Food Black 1, also known as black BN or brilliant black, 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. C.I. Food Black 1 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337504 (C.I. Food Black 1)


  Mrv0541 02241217392D          

 51 55  0  0  0  0            999 V2000
   -1.7838    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    5.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3550    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3550   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0722    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3550   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0695   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 51  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
Download

3D MOL for NP0337504 (C.I. Food Black 1)

Download
3D SDF for NP0337504 (C.I. Food Black 1)

  Mrv0541 02241217392D          

 51 55  0  0  0  0            999 V2000
   -1.7838    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9296    1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  2  0  0  0  0
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 35 38  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+

> <INCHI_KEY>
RXERRVKLABZRCU-CJQWSLHQSA-N

> <FORMULA>
C28H21N5O14S4

> <MOLECULAR_WEIGHT>
779.751

> <EXACT_MASS>
778.996783165

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.93218524846884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-3.966006436659923

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-3.3840873119851658

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.623424403156849

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3681320511020524

> <JCHEM_POLAR_SURFACE_AREA>
316.24999999999994

> <JCHEM_REFRACTIVITY>
186.93030000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337504 (C.I. Food Black 1)
Download
PDB for NP0337504 (C.I. Food Black 1)
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      -3.330   9.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.330   8.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.996   7.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666   8.196   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666   9.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.996  10.506   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.996   5.886   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.666   5.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.663   5.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.663   7.425   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.666   3.577   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.663   2.806   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.663   1.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.666   0.491   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.666  -1.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.663  -1.821   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001  -1.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   0.491   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.335  -1.821   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.666  -1.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.666   0.491   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.335   1.264   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.663  -3.363   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -0.666  -4.134   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.666  -5.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.663  -6.449   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.663  -7.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.666  -8.761   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.996  -7.990   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.996  -6.449   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -0.666 -10.303   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       0.876 -10.303   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.666 -11.844   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.207 -10.303   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       6.002   1.264   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0       7.335   2.032   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.773  -0.074   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.231   2.597   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       2.001   5.118   0.000  0.00  0.00           S+0
HETATM   40  S   UNK     0       0.663  10.506   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      -3.330   5.118   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -4.666   7.425   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -5.999   8.196   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.335   7.425   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.999   9.737   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.770   6.451   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.335   4.345   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.228   3.780   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.100  11.844   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.001  11.279   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.441   9.172   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   40                                                  
CONECT    6    1    5                                                       
CONECT    7    3    8   41                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   39                                                  
CONECT   10    4    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   13   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   18   21                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   25   29                                                       
CONECT   31   28   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   21   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    9   46   47   48                                             
CONECT   40    5   49   50   51                                             
CONECT   41    7                                                            
CONECT   42    2   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   39                                                            
CONECT   47   39                                                            
CONECT   48   39                                                            
CONECT   49   40                                                            
CONECT   50   40                                                            
CONECT   51   40                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

Download
3D PDB for NP0337504 (C.I. Food Black 1)
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SMILES for NP0337504 (C.I. Food Black 1)
CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O
Download
INCHI for NP0337504 (C.I. Food Black 1)
InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+
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View in JSmol
Synonyms
ValueSource
4-(Acetylamino)-5-hydroxy-6-[[7-sulfO-4-[(4-sulfophenyl)azo]-1-naphthalenyl]azo]-1,7-naphthalenedisulfonic acid, 9ciHMDB
Black BNHMDB
Black PNHMDB
Blue black BNHMDB
Brilliant acid black BN extra pure aHMDB
Brilliant acid black bna exportHMDB
Brilliant blackHMDB
Brilliant black aHMDB
Brilliant black BNHMDB
C.I. 28440HMDB
e151HMDB
FOOD Black 1HMDB
N-{8-hydroxy-4,6-disulfO-7-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidateGenerator
N-{8-hydroxy-4,6-disulphO-7-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidateGenerator
N-{8-hydroxy-4,6-disulphO-7-[(e)-2-{7-sulphO-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalen-1-yl}ethanimidic acidGenerator
Chemical FormulaC28H21N5O14S4
Average Mass779.7510 Da
Monoisotopic Mass778.99678 Da
IUPAC Name4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid
Traditional Name4-acetamido-5-hydroxy-6-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-1,7-disulfonic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC=C(C2=CC(=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)C(O)=C12)S(O)(=O)=O)S(O)(=O)=O
InChI Identifier
InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+
InChI KeyRXERRVKLABZRCU-CJQWSLHQSA-N
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 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.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNaphthalene sulfonic acids and derivatives  
Direct Parent2-naphthalene sulfonates  
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
    • 

  • 2-naphthalene sulfonic acid or derivatives
    • 

  • 2-naphthalene sulfonate
    • 

  • 1-naphthalene sulfonate
    • 

  • 1-naphthol
    • 

  • Benzenesulfonate
    • 

  • Arylsulfonic acid or derivatives
    • 

  • N-acetylarylamine
    • 

  • Benzenesulfonyl group
    • 

  • 1-sulfo,2-unsubstituted aromatic compound
    • 

  • N-arylamide
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Acetamide
    • 

  • Azo compound
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP-0.55ALOGPS
logP-4ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-4.6ChemAxon
pKa (Strongest Basic)-0.37ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area316.25 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity186.93 m³·mol⁻¹ChemAxon
Polarizability73.93 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0033389  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011422  
KNApSAcK IDNot Available
Chemspider ID13490900  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available