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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:10:20 UTC

Update Date

2021-09-26 22:55:00 UTC

HMDB ID

HMDB0246135

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-

Description

2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-, also known as amido black or c.i. acid black 1, 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. Based on a literature review very few articles have been published on 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,7-naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112101102D          

 39 42  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 13  1  4  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 12 38  1  0  0  0  0
 10 39  1  0  0  0  0
M  CHG  2  35   1  37  -1
M  END

HMDB0246135
     RDKit          3D
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(p...
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.0736   -0.8662    0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.4509    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    1.2092   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6388    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.6021   -0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -1.2611   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -0.8572    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -1.4896    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -2.5425    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   -3.2143    0.3568 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.7431   -4.1639   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800   -2.8142    1.2902 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3059   -2.9603   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -2.3231   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.5067   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    3.4058   -0.9250 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0317    4.7930   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    3.5140    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    2.6963   -2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    3.0699   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    2.3094   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    2.9142   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.2022   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    2.9687   -0.4292 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2450    2.1517   -1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    3.0125    0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    4.5338   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.9097    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    0.2364    0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.6653   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -1.3304    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -1.3190   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8857   -1.9601   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490   -2.6416    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -2.6466    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843   -2.0080    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.2842    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.9746    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.0114    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -1.6576   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -1.0075    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -0.0372    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -1.1573    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -3.7922   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.6527   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.8094   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    4.0921   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    3.9327   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    5.1133   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338   -0.7968   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487   -1.9626   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629   -3.1484    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0482   -3.1733    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.0054    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -1.7353    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  2  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28 37  1  0
 37 38  1  0
 37 39  2  0
 39  2  1  0
 14  6  1  0
 39 21  1  0
 36 31  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  8 43  1  0
 13 44  1  0
 14 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 27 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 38 55  1  0
M  CHG  2  10   1  12  -1
M  END


  Mrv1652309112101102D          

 39 42  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 13  1  4  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 12 38  1  0  0  0  0
 10 39  1  0  0  0  0
M  CHG  2  35   1  37  -1
M  END
> <DATABASE_ID>
HMDB0246135

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C(O)=C(N=NC3=CC=CC=C3)C(=CC2=CC(=C1N=NC1=CC=C(C=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)

> <INCHI_KEY>
HKJKONMZMPUGHJ-UHFFFAOYSA-N

> <FORMULA>
C22H16N6O9S2

> <MOLECULAR_WEIGHT>
572.52

> <EXACT_MASS>
572.042018467

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
54.511718920635516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.7667197670218908

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.505373720625106

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1900096702026906

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41815825321869127

> <JCHEM_POLAR_SURFACE_AREA>
247.57

> <JCHEM_REFRACTIVITY>
145.39300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246135
     RDKit          3D
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(p...
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.0736   -0.8662    0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.4509    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    1.2092   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6388    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.6021   -0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -1.2611   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -0.8572    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -1.4896    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -2.5425    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   -3.2143    0.3568 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.7431   -4.1639   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800   -2.8142    1.2902 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3059   -2.9603   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -2.3231   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.5067   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    3.4058   -0.9250 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0317    4.7930   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    3.5140    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    2.6963   -2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    3.0699   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    2.3094   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    2.9142   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.2022   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    2.9687   -0.4292 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2450    2.1517   -1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    3.0125    0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    4.5338   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.9097    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    0.2364    0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.6653   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -1.3304    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -1.3190   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8857   -1.9601   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490   -2.6416    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -2.6466    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843   -2.0080    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.2842    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.9746    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.0114    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -1.6576   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -1.0075    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -0.0372    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -1.1573    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -3.7922   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.6527   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.8094   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    4.0921   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    3.9327   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    5.1133   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338   -0.7968   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487   -1.9626   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629   -3.1484    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0482   -3.1733    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.0054    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -1.7353    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  2  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28 37  1  0
 37 38  1  0
 37 39  2  0
 39  2  1  0
 14  6  1  0
 39 21  1  0
 36 31  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  8 43  1  0
 13 44  1  0
 14 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 27 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 38 55  1  0
M  CHG  2  10   1  12  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       8.002  -3.080   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.232  -4.414   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.772  -1.746   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+1
HETATM   36  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O-1
HETATM   38  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   14   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   13   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   12                                                            
CONECT   39   10                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0246135
HETATM    1  N1  UNL     1       1.074  -0.866   0.670  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.911   0.451   0.217  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.043   1.209  -0.098  1.00  0.00           C  
HETATM    4  N2  UNL     1       3.323   0.639   0.045  1.00  0.00           N  
HETATM    5  N3  UNL     1       3.482  -0.602  -0.156  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.723  -1.261  -0.037  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.643  -0.857   0.908  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.873  -1.490   1.045  1.00  0.00           C  
HETATM    9  C6  UNL     1       7.209  -2.543   0.236  1.00  0.00           C  
HETATM   10  N4  UNL     1       8.474  -3.214   0.357  1.00  0.00           N1+
HETATM   11  O1  UNL     1       8.743  -4.164  -0.393  1.00  0.00           O  
HETATM   12  O2  UNL     1       9.380  -2.814   1.290  1.00  0.00           O1-
HETATM   13  C7  UNL     1       6.306  -2.960  -0.712  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.080  -2.323  -0.842  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.958   2.507  -0.547  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.398   3.406  -0.925  1.00  0.00           S  
HETATM   17  O3  UNL     1       3.032   4.793  -1.362  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.256   3.514   0.301  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.309   2.696  -2.128  1.00  0.00           O  
HETATM   20  C10 UNL     1       0.730   3.070  -0.689  1.00  0.00           C  
HETATM   21  C11 UNL     1      -0.411   2.309  -0.373  1.00  0.00           C  
HETATM   22  C12 UNL     1      -1.650   2.914  -0.530  1.00  0.00           C  
HETATM   23  C13 UNL     1      -2.778   2.202  -0.231  1.00  0.00           C  
HETATM   24  S2  UNL     1      -4.353   2.969  -0.429  1.00  0.00           S  
HETATM   25  O6  UNL     1      -5.245   2.152  -1.308  1.00  0.00           O  
HETATM   26  O7  UNL     1      -4.993   3.013   0.941  1.00  0.00           O  
HETATM   27  O8  UNL     1      -4.164   4.534  -0.984  1.00  0.00           O  
HETATM   28  C14 UNL     1      -2.732   0.910   0.218  1.00  0.00           C  
HETATM   29  N5  UNL     1      -3.935   0.236   0.507  1.00  0.00           N  
HETATM   30  N6  UNL     1      -4.402  -0.665  -0.289  1.00  0.00           N  
HETATM   31  C15 UNL     1      -5.632  -1.330   0.038  1.00  0.00           C  
HETATM   32  C16 UNL     1      -6.708  -1.319  -0.824  1.00  0.00           C  
HETATM   33  C17 UNL     1      -7.886  -1.960  -0.503  1.00  0.00           C  
HETATM   34  C18 UNL     1      -8.049  -2.642   0.690  1.00  0.00           C  
HETATM   35  C19 UNL     1      -6.966  -2.647   1.546  1.00  0.00           C  
HETATM   36  C20 UNL     1      -5.784  -2.008   1.232  1.00  0.00           C  
HETATM   37  C21 UNL     1      -1.478   0.284   0.381  1.00  0.00           C  
HETATM   38  O9  UNL     1      -1.492  -0.975   0.822  1.00  0.00           O  
HETATM   39  C22 UNL     1      -0.321   1.011   0.076  1.00  0.00           C  
HETATM   40  H1  UNL     1       1.105  -1.658  -0.028  1.00  0.00           H  
HETATM   41  H2  UNL     1       1.167  -1.008   1.706  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.451  -0.037   1.580  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.578  -1.157   1.791  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.592  -3.792  -1.339  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.369  -2.653  -1.590  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.001   1.809  -2.397  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.614   4.092  -1.041  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.684   3.933  -0.884  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.867   5.113  -0.242  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.634  -0.797  -1.778  1.00  0.00           H  
HETATM   51  H12 UNL     1      -8.749  -1.963  -1.172  1.00  0.00           H  
HETATM   52  H13 UNL     1      -8.963  -3.148   0.957  1.00  0.00           H  
HETATM   53  H14 UNL     1      -7.048  -3.173   2.502  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.924  -2.005   1.900  1.00  0.00           H  
HETATM   55  H16 UNL     1      -0.976  -1.735   1.065  1.00  0.00           H  
CONECT    1    2   40   41
CONECT    2    3    3   39
CONECT    3    4   15
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   13   14   14   44
CONECT   14   45
CONECT   15   16   20   20
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   46
CONECT   20   21   47
CONECT   21   22   22   39
CONECT   22   23   48
CONECT   23   24   28   28
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   49
CONECT   28   29   37
CONECT   29   30   30
CONECT   30   31
CONECT   31   32   32   36
CONECT   32   33   50
CONECT   33   34   34   51
CONECT   34   35   52
CONECT   35   36   36   53
CONECT   36   54
CONECT   37   38   39   39
CONECT   38   55
END

HMDB0246135
     RDKit          3D
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(p...
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.0736   -0.8662    0.6704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.4509    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    1.2092   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    0.6388    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.6021   -0.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -1.2611   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -0.8572    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -1.4896    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -2.5425    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   -3.2143    0.3568 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.7431   -4.1639   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800   -2.8142    1.2902 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3059   -2.9603   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -2.3231   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.5067   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    3.4058   -0.9250 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0317    4.7930   -1.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    3.5140    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    2.6963   -2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    3.0699   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    2.3094   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    2.9142   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    2.2022   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    2.9687   -0.4292 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2450    2.1517   -1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    3.0125    0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    4.5338   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.9097    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    0.2364    0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.6653   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -1.3304    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -1.3190   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8857   -1.9601   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490   -2.6416    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -2.6466    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843   -2.0080    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.2842    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -0.9746    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.0114    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -1.6576   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -1.0075    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -0.0372    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -1.1573    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -3.7922   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.6527   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.8094   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    4.0921   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    3.9327   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    5.1133   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338   -0.7968   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7487   -1.9626   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629   -3.1484    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0482   -3.1733    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -2.0054    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -1.7353    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 23 28  2  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 28 37  1  0
 37 38  1  0
 37 39  2  0
 39  2  1  0
 14  6  1  0
 39 21  1  0
 36 31  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  8 43  1  0
 13 44  1  0
 14 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 27 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  0
 38 55  1  0
M  CHG  2  10   1  12  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amido black	HMDB
Amido black, dilithium salt	HMDB
C.I. acid black 1	HMDB
Amido black, sodium salt	HMDB
Black, amido	HMDB

Chemical Formula

C₂₂H₁₆N₆O₉S₂

Average Molecular Weight

572.52

Monoisotopic Molecular Weight

572.042018467

IUPAC Name

4-amino-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

Traditional Name

4-amino-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2C(O)=C(N=NC3=CC=CC=C3)C(=CC2=CC(=C1N=NC1=CC=C(C=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)

InChI Key

HKJKONMZMPUGHJ-UHFFFAOYSA-N

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

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthol
1-sulfo,2-unsubstituted aromatic compound
Nitrobenzene
Arylsulfonic acid or derivatives
Nitroaromatic compound
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitro compound
C-nitro compound
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.56	ALOGPS
logP	0.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	247.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.39 m³·mol⁻¹	ChemAxon
Polarizability	54.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.708	30932474
DeepCCS	[M-H]-	202.62	30932474
DeepCCS	[M-2H]-	236.897	30932474
DeepCCS	[M+Na]+	213.014	30932474
AllCCS	[M+H]+	220.7	32859911
AllCCS	[M+H-H2O]+	219.3	32859911
AllCCS	[M+NH4]+	222.0	32859911
AllCCS	[M+Na]+	222.4	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-	NC1=C2C(O)=C(N=NC3=CC=CC=C3)C(=CC2=CC(=C1N=NC1=CC=C(C=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O	6795.2	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-	NC1=C2C(O)=C(N=NC3=CC=CC=C3)C(=CC2=CC(=C1N=NC1=CC=C(C=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O	4791.8	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-	NC1=C2C(O)=C(N=NC3=CC=CC=C3)C(=CC2=CC(=C1N=NC1=CC=C(C=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O	5328.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #1	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5023.7	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #1	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5082.1	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #1	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	8264.4	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #2	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5033.7	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #2	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5079.9	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #2	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	8263.0	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #3	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	5124.4	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #3	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	5007.0	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #3	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	7836.9	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C2C(N)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	4995.3	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C2C(N)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	5080.7	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C2C(N)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	8259.6	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #5	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12	5066.4	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #5	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12	5151.6	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #5	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12	7817.1	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #6	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	5065.3	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #6	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	5150.9	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #6	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	7811.5	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #7	C[Si](C)(C)N(C1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	5035.8	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #7	C[Si](C)(C)N(C1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	5094.6	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TMS,isomer #7	C[Si](C)(C)N(C1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	7908.8	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #1	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	4891.7	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #1	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5156.9	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #1	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	7787.4	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #2	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4968.1	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #2	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	5196.8	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #2	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	7287.8	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #3	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4976.8	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #3	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	5196.2	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #3	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	7292.4	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #4	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	4936.1	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #4	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	5101.6	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #4	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	7348.8	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #5	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	4941.5	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #5	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	5230.1	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #5	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	7294.6	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	4880.5	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	5303.1	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C2C(N([Si](C)(C)C)[Si](C)(C)C)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	7354.1	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1N=NC1=CC=CC=C1	4888.4	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1N=NC1=CC=CC=C1	5302.5	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,3TMS,isomer #7	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1N=NC1=CC=CC=C1	7354.4	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #1	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4887.1	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #1	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	5295.9	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #1	C[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C)=C12	6844.4	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #2	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	4855.9	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #2	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	5325.2	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #2	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	6874.2	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #3	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	4854.3	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #3	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	5325.8	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #3	C[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C12	6874.3	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1N=NC1=CC=CC=C1	4796.1	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1N=NC1=CC=CC=C1	5402.5	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,4TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N([Si](C)(C)C)[Si](C)(C)C)=C2C(O)=C1N=NC1=CC=CC=C1	6881.6	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5404.0	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5585.4	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	7992.0	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5412.0	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	5584.7	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(N=NC2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=C([N+](=O)[O-])C=C3)C(N)=C12	7991.1	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	5409.4	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	5480.4	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	7586.5	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C2C(N)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	5366.0	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C2C(N)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	5653.1	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C2C(N)=C1N=NC1=CC=C([N+](=O)[O-])C=C1	7973.7	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12	5383.3	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12	5660.7	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12	7562.6	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	5381.1	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	5660.6	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(N=NC3=CC=CC=C3)C(O)=C12	7558.2	Standard polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	5370.2	Semi standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	5527.7	Standard non polar	33892256
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=C(N=NC2=CC=C([N+](=O)[O-])C=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(N=NC3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	7635.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21159780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135416993

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- (HMDB0246135)

MOL for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D MOL for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D SDF for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D-SDF for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

PDB for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D PDB for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

SMILES for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

INCHI for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

Structure for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D Structure for HMDB0246135 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra