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

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Record Information

Version

2.0

Created at

2024-09-11 11:08:42 UTC

Updated at

2024-09-11 11:08:42 UTC

NP-MRD ID

NP0337504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C.I. Food Black 1

Description

C.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

MOL SDF PDB SMILES InChI


  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
   -0.3565    1.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.3565   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.0695   -4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -5.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -5.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -5.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    2.7418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    5.6281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    5.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    6.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    4.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  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 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 39 46  2  0  0  0  0
 39 47  2  0  0  0  0
 39 48  1  0  0  0  0
 40 49  2  0  0  0  0
 40 50  2  0  0  0  0
 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


  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
   -0.3565    1.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.3565   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.0695   -4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -5.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -5.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -5.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    2.7418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    5.6281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    5.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    6.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    6.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    4.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  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 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 39 46  2  0  0  0  0
 39 47  2  0  0  0  0
 39 48  1  0  0  0  0
 40 49  2  0  0  0  0
 40 50  2  0  0  0  0
 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
> <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

$$$$

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

View in JSmol

Synonyms

Value	Source
4-(Acetylamino)-5-hydroxy-6-[[7-sulfO-4-[(4-sulfophenyl)azo]-1-naphthalenyl]azo]-1,7-naphthalenedisulfonic acid, 9ci	HMDB
Black BN	HMDB
Black PN	HMDB
Blue black BN	HMDB
Brilliant acid black BN extra pure a	HMDB
Brilliant acid black bna export	HMDB
Brilliant black	HMDB
Brilliant black a	HMDB
Brilliant black BN	HMDB
C.I. 28440	HMDB
e151	HMDB
FOOD Black 1	HMDB
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}ethanimidate	Generator
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}ethanimidate	Generator
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 acid	Generator

Chemical Formula

C₂₈H₂₁N₅O₁₄S₄

Average Mass

779.7510 Da

Monoisotopic Mass

778.99678 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

RXERRVKLABZRCU-CJQWSLHQSA-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 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

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 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	-0.55	ALOGPS
logP	-4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	316.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	186.93 m³·mol⁻¹	ChemAxon
Polarizability	73.93 Å³	ChemAxon
Number of Rings	5	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

HMDB0033389

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011422

KNApSAcK ID

Not Available

Chemspider ID

13490900

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 C.I. Food Black 1 (NP0337504)

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

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

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

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

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

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

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

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

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

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