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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:43:55 UTC

Update Date

2021-09-26 23:07:19 UTC

HMDB ID

HMDB0253839

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-

Description

Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-, also known as 8-amino-5-chloro-7-phenylpyrido(3,4-D)pyridazine-1,4(2H,3H)dione, belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl- 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

HMDB0253839
     RDKit          3D
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2086   -1.6678   -0.5101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.4786   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    0.5518    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.4197    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.8193    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.6964    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    0.1632    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -0.2437   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -0.1159   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.6709    0.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    1.8130    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    3.2770    1.1709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.7862    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.9246    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.9906    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.1095   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.2359   -0.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -1.3979   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -2.4660   -1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.3799   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.9338   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -2.3098    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.2425    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.0155    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    0.0806    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -0.6684   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.4465   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    0.0207   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -2.0182   -1.1157 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
  9  4  1  0
 20 13  2  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 16 28  1  0
 17 29  1  0
M  END

  Mrv1652309112114442D          

 20 22  0  0  0  0            999 V2000
   -2.8579   -2.4750    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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 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
    0.7145   -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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   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
  4  7  1  0  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253839

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(N=C(Cl)C2=C1C(=O)NNC2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN4O2/c14-11-8-7(12(19)17-18-13(8)20)9(15)10(16-11)6-4-2-1-3-5-6/h1-5H,15H2,(H,17,19)(H,18,20)

> <INCHI_KEY>
ABEDICJFYSFCHB-UHFFFAOYSA-N

> <FORMULA>
C13H9ClN4O2

> <MOLECULAR_WEIGHT>
288.69

> <EXACT_MASS>
288.0414032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.239537306480898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-amino-5-chloro-7-phenyl-1H,2H,3H,4H-pyrido[3,4-d]pyridazine-1,4-dione

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.5760645239999997

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.584507909492775

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.31171605278025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0751764154620287

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
75.7886

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-amino-5-chloro-7-phenyl-2H,3H-pyrido[3,4-d]pyridazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253839
     RDKit          3D
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2086   -1.6678   -0.5101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.4786   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    0.5518    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.4197    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.8193    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.6964    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    0.1632    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -0.2437   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -0.1159   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.6709    0.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    1.8130    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    3.2770    1.1709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.7862    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.9246    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.9906    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.1095   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.2359   -0.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -1.3979   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -2.4660   -1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.3799   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.9338   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -2.3098    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.2425    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.0155    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    0.0806    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -0.6684   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.4465   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    0.0207   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -2.0182   -1.1157 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
  9  4  1  0
 20 13  2  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 16 28  1  0
 17 29  1  0
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  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   19 Cl   UNK     0       0.000   1.540   0.000  0.00  0.00          Cl+0
HETATM   20  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+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   18                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17    7                                                       
CONECT   19   17                                                            
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0253839
HETATM    1  N1  UNL     1      -0.209  -1.668  -0.510  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.404  -0.479  -0.104  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.396   0.552   0.380  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.852   0.420   0.473  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.554   0.819   1.592  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.935   0.696   1.686  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.652   0.163   0.647  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.974  -0.244  -0.483  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.590  -0.116  -0.566  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.250   1.671   0.755  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.586   1.813   0.678  1.00  0.00           C  
HETATM   12 CL1  UNL     1       2.411   3.277   1.171  1.00  0.00          CL  
HETATM   13  C10 UNL     1       2.371   0.786   0.197  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.741   0.925   0.115  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.309   1.991   0.477  1.00  0.00           O  
HETATM   16  N3  UNL     1       4.486  -0.109  -0.366  1.00  0.00           N  
HETATM   17  N4  UNL     1       3.903  -1.236  -0.750  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.569  -1.398  -0.681  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.040  -2.466  -1.047  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.772  -0.380  -0.202  1.00  0.00           C  
HETATM   21  H1  UNL     1      -0.212  -1.934  -1.513  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.670  -2.310   0.163  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.989   1.242   2.419  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.470   1.015   2.573  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.727   0.081   0.750  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.528  -0.668  -1.315  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.097  -0.447  -1.468  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.519   0.021  -0.417  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.491  -2.018  -1.116  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   20
CONECT    3    4   10
CONECT    4    5    5    9
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   27
CONECT   10   11   11
CONECT   11   12   13
CONECT   13   14   20   20
CONECT   14   15   15   16
CONECT   16   17   28
CONECT   17   18   29
CONECT   18   19   19   20
END

HMDB0253839
     RDKit          3D
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2086   -1.6678   -0.5101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.4786   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    0.5518    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.4197    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.8193    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.6964    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    0.1632    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -0.2437   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -0.1159   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.6709    0.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    1.8130    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    3.2770    1.1709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.7862    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.9246    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.9906    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.1095   -0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.2359   -0.7499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -1.3979   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -2.4660   -1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.3799   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.9338   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -2.3098    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.2425    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    1.0155    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273    0.0806    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -0.6684   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.4465   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    0.0207   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -2.0182   -1.1157 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
  9  4  1  0
 20 13  2  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Amino-5-chloro-7-phenylpyrido(3,4-D)pyridazine-1,4(2H,3H)dione	HMDB

Chemical Formula

C₁₃H₉ClN₄O₂

Average Molecular Weight

288.69

Monoisotopic Molecular Weight

288.0414032

IUPAC Name

8-amino-5-chloro-7-phenyl-1H,2H,3H,4H-pyrido[3,4-d]pyridazine-1,4-dione

Traditional Name

8-amino-5-chloro-7-phenyl-2H,3H-pyrido[3,4-d]pyridazine-1,4-dione

CAS Registry Number

Not Available

SMILES

NC1=C(N=C(Cl)C2=C1C(=O)NNC2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H9ClN4O2/c14-11-8-7(12(19)17-18-13(8)20)9(15)10(16-11)6-4-2-1-3-5-6/h1-5H,15H2,(H,17,19)(H,18,20)

InChI Key

ABEDICJFYSFCHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Aminopyridine
2-halopyridine
Pyridazinone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridazine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous halide
Lactam
Azacycle
Amine
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	1.1	ALOGPS
logP	1.58	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.31	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.11 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.79 m³·mol⁻¹	ChemAxon
Polarizability	27.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.157	30932474
DeepCCS	[M-H]-	157.799	30932474
DeepCCS	[M-2H]-	190.685	30932474
DeepCCS	[M+Na]+	166.25	30932474
AllCCS	[M+H]+	162.6	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	166.2	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	162.4	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	161.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-	NC1=C(N=C(Cl)C2=C1C(=O)NNC2=O)C1=CC=CC=C1	3790.4	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-	NC1=C(N=C(Cl)C2=C1C(=O)NNC2=O)C1=CC=CC=C1	2864.5	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-	NC1=C(N=C(Cl)C2=C1C(=O)NNC2=O)C1=CC=CC=C1	3180.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #1	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O	2792.3	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #1	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O	2791.1	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #1	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O	3672.9	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #2	C[Si](C)(C)N1[NH]C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C1=O	2841.6	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #2	C[Si](C)(C)N1[NH]C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C1=O	2724.5	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #2	C[Si](C)(C)N1[NH]C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C1=O	4101.7	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #3	C[Si](C)(C)N1[NH]C(=O)C2=C(N)C(C3=CC=CC=C3)=NC(Cl)=C2C1=O	2828.7	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #3	C[Si](C)(C)N1[NH]C(=O)C2=C(N)C(C3=CC=CC=C3)=NC(Cl)=C2C1=O	2751.0	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TMS,isomer #3	C[Si](C)(C)N1[NH]C(=O)C2=C(N)C(C3=CC=CC=C3)=NC(Cl)=C2C1=O	4104.0	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O)[Si](C)(C)C	2714.5	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O)[Si](C)(C)C	2880.9	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O)[Si](C)(C)C	3404.1	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #2	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C)C2=O	2799.6	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #2	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C)C2=O	2845.7	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #2	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C)C2=O	3454.9	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #3	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)[NH]C2=O	2814.4	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #3	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)[NH]C2=O	2844.8	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #3	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)[NH]C2=O	3452.4	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C(=O)N1[Si](C)(C)C	2829.6	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C(=O)N1[Si](C)(C)C	2865.7	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C(=O)N1[Si](C)(C)C	3864.5	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C)C2=O)[Si](C)(C)C	2776.4	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C)C2=O)[Si](C)(C)C	2921.2	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C)C2=O)[Si](C)(C)C	3266.0	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #2	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)[NH]C2=O)[Si](C)(C)C	2787.3	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #2	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)[NH]C2=O)[Si](C)(C)C	2922.4	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #2	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)[NH]C2=O)[Si](C)(C)C	3271.2	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #3	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C2=O	2848.8	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #3	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C2=O	2884.7	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TMS,isomer #3	C[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C2=O	3295.7	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,4TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C2=O)[Si](C)(C)C	2867.8	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,4TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C2=O)[Si](C)(C)C	2959.4	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,4TMS,isomer #1	C[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C2=O)[Si](C)(C)C	3140.7	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O	2952.5	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O	2994.8	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O	3741.7	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C1=O	3030.8	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C1=O	2932.2	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C1=O	4068.0	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=C(N)C(C3=CC=CC=C3)=NC(Cl)=C2C1=O	3031.9	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=C(N)C(C3=CC=CC=C3)=NC(Cl)=C2C1=O	2958.3	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=C(N)C(C3=CC=CC=C3)=NC(Cl)=C2C1=O	4068.7	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O)[Si](C)(C)C(C)(C)C	3037.8	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O)[Si](C)(C)C(C)(C)C	3255.4	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH][NH]C2=O)[Si](C)(C)C(C)(C)C	3507.6	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C(C)(C)C)C2=O	3145.6	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C(C)(C)C)C2=O	3217.0	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C(C)(C)C)C2=O	3566.0	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)[NH]C2=O	3139.3	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)[NH]C2=O	3213.6	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)[NH]C2=O	3561.4	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C(=O)N1[Si](C)(C)C(C)(C)C	3194.0	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C(=O)N1[Si](C)(C)C(C)(C)C	3272.6	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=C(Cl)N=C(C3=CC=CC=C3)C(N)=C2C(=O)N1[Si](C)(C)C(C)(C)C	3806.0	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C	3290.4	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C	3447.7	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)[NH]N([Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C	3472.4	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)[NH]C2=O)[Si](C)(C)C(C)(C)C	3297.3	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)[NH]C2=O)[Si](C)(C)C(C)(C)C	3447.0	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)[NH]C2=O)[Si](C)(C)C(C)(C)C	3476.1	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3353.6	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3458.0	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3504.2	Standard polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C	3536.9	Semi standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C	3663.1	Standard non polar	33892256
Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=C(C2=CC=CC=C2)N=C(Cl)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C	3412.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0190000000-50bc2db0511ce7579c4e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

112573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126741

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 Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl- (HMDB0253839)

MOL for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

3D MOL for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

3D SDF for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

3D-SDF for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

PDB for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

3D PDB for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

SMILES for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

INCHI for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

Structure for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

3D Structure for HMDB0253839 (Pyrido(3,4-d)pyridazine-1,4-dione, 8-amino-5-chloro-2,3-dihydro-7-phenyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra