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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:56:14 UTC

Update Date

2021-09-26 23:00:19 UTC

HMDB ID

HMDB0249426

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Budralazine

Description

Budralazine belongs to the class of organic compounds known as phthalazines. Phthalazines are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton. Based on a literature review a significant number of articles have been published on Budralazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Budralazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Budralazine 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

HMDB0249426
     RDKit          3D
Budralazine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.3403    0.3189    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -0.3317    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.8565    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.4701   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.0025   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.1823   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.5792    0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    1.0238    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0699    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.1848    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -2.1094    0.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -1.8759    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -0.6368    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.3729    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.8976    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.8670   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    1.5888   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    0.3409    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    0.3159    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.3817    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -0.1946    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -0.4790   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.6258    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -1.9648    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.9589   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.3900   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.0095   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.7040   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    1.9826   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -2.6647    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.1497    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.1330   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    2.8810   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.3706   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv1652309112105562D          

 18 19  0  0  0  0            999 V2000
   -2.1434   -2.8875    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145   -1.2375    0.0000 N   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
    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
    0.0000   -1.6500    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  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
 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
  7 16  1  0  0  0  0
  4 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249426

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC(C)=NNC1=NN=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18)

> <INCHI_KEY>
DQGFCLJXYFXXIJ-UHFFFAOYSA-N

> <FORMULA>
C14H16N4

> <MOLECULAR_WEIGHT>
240.31

> <EXACT_MASS>
240.137496531

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.506488719033985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(4-methylpent-3-en-2-ylidene)hydrazin-1-yl]phthalazine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.993925581

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.539691944660511

> <JCHEM_PKA_STRONGEST_BASIC>
5.05034955944458

> <JCHEM_POLAR_SURFACE_AREA>
50.17

> <JCHEM_REFRACTIVITY>
77.00580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(4-methylpent-3-en-2-ylidene)hydrazin-1-yl]phthalazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249426
     RDKit          3D
Budralazine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.3403    0.3189    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -0.3317    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.8565    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.4701   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.0025   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.1823   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.5792    0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    1.0238    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0699    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.1848    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -2.1094    0.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -1.8759    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -0.6368    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.3729    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.8976    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.8670   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    1.5888   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    0.3409    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    0.3159    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.3817    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -0.1946    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -0.4790   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.6258    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -1.9648    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.9589   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.3900   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.0095   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.7040   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    1.9826   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -2.6647    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.1497    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.1330   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    2.8810   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.3706   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  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      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11    7                                                  
CONECT   17    4                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0249426
HETATM    1  C1  UNL     1      -3.340   0.319   1.504  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.866  -0.332   0.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.270  -0.857   0.276  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.135  -0.470  -0.783  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.777   0.002  -0.855  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.002  -0.182  -2.098  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.233   0.579   0.140  1.00  0.00           N  
HETATM    8  N2  UNL     1       0.116   1.024   0.001  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.128   0.070   0.296  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.771  -1.185   0.684  1.00  0.00           N  
HETATM   11  N4  UNL     1       1.657  -2.109   0.969  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.971  -1.876   0.896  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.430  -0.637   0.513  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.789  -0.373   0.430  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.145   0.898   0.037  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.228   1.867  -0.262  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.881   1.589  -0.175  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.471   0.341   0.211  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.151   0.316   2.273  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.057   1.382   1.361  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.470  -0.195   1.966  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.775  -0.479  -0.629  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.809  -0.626   1.206  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.189  -1.965   0.160  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.574  -0.959  -1.646  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.647  -0.390  -2.975  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.275  -1.009  -1.917  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.391   0.704  -2.366  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.290   1.983  -0.295  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.706  -2.665   1.140  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.493  -1.150   0.670  1.00  0.00           H  
HETATM   32  H14 UNL     1       6.209   1.133  -0.037  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.528   2.881  -0.576  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.148   2.371  -0.416  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    4
CONECT    3   22   23   24
CONECT    4    5   25
CONECT    5    6    7    7
CONECT    6   26   27   28
CONECT    7    8
CONECT    8    9   29
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   12   12
CONECT   12   13   30
CONECT   13   14   14   18
CONECT   14   15   31
CONECT   15   16   16   32
CONECT   16   17   33
CONECT   17   18   18   34
END

HMDB0249426
     RDKit          3D
Budralazine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.3403    0.3189    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -0.3317    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.8565    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.4701   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.0025   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.1823   -2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.5792    0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    1.0238    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0699    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.1848    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -2.1094    0.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -1.8759    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -0.6368    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -0.3729    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    0.8976    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.8670   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    1.5888   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    0.3409    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    0.3159    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.3817    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -0.1946    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -0.4790   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.6258    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -1.9648    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.9589   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.3900   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.0095   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.7040   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    1.9826   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -2.6647    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.1497    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.1330   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    2.8810   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.3706   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-(1,3-Dimethyl-2-butenylidene)hydrazino)phthalazine	HMDB
Budralazine monohydrochloride	HMDB

Chemical Formula

C₁₄H₁₆N₄

Average Molecular Weight

240.31

Monoisotopic Molecular Weight

240.137496531

IUPAC Name

1-[2-(4-methylpent-3-en-2-ylidene)hydrazin-1-yl]phthalazine

Traditional Name

1-[2-(4-methylpent-3-en-2-ylidene)hydrazin-1-yl]phthalazine

CAS Registry Number

Not Available

SMILES

CC(C)=CC(C)=NNC1=NN=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18)

InChI Key

DQGFCLJXYFXXIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalazines. Phthalazines are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazines

Alternative Parents

Substituents

Phthalazine
Imidolactam
Benzenoid
Pyridazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen 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	3.02	ALOGPS
logP	2.99	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	5.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.01 m³·mol⁻¹	ChemAxon
Polarizability	26.51 Å³	ChemAxon
Number of Rings	2	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-2H]-	185.99	30932474
DeepCCS	[M+Na]+	161.115	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.324 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2562.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	446.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	248.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	142.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	558.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	767.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1183.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	538.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1523.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	722.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	396.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	262.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Budralazine	CC(C)=CC(C)=NNC1=NN=CC2=CC=CC=C12	2821.6	Standard polar	33892256
Budralazine	CC(C)=CC(C)=NNC1=NN=CC2=CC=CC=C12	2144.6	Standard non polar	33892256
Budralazine	CC(C)=CC(C)=NNC1=NN=CC2=CC=CC=C12	2316.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Budralazine,1TMS,isomer #1	CC(C)=CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C	2196.2	Semi standard non polar	33892256
Budralazine,1TMS,isomer #1	CC(C)=CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C	2165.0	Standard non polar	33892256
Budralazine,1TMS,isomer #1	CC(C)=CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C	3179.9	Standard polar	33892256
Budralazine,1TBDMS,isomer #1	CC(C)=CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2372.6	Semi standard non polar	33892256
Budralazine,1TBDMS,isomer #1	CC(C)=CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2376.1	Standard non polar	33892256
Budralazine,1TBDMS,isomer #1	CC(C)=CC(C)=NN(C1=NN=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3201.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Budralazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9770000000-eab61590895b058962e0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Budralazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budralazine 10V, Positive-QTOF	splash10-0006-0090000000-d1ee1c837c95deeee153	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budralazine 20V, Positive-QTOF	splash10-0a4i-4920000000-bafa58c98155def1f3c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budralazine 40V, Positive-QTOF	splash10-0ldu-9200000000-877b5ec654f2f7c729bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budralazine 10V, Negative-QTOF	splash10-0a70-0940000000-d2f96371b00346cc0012	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budralazine 20V, Negative-QTOF	splash10-004i-0900000000-8d1dd31ac4c64af13925	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budralazine 40V, Negative-QTOF	splash10-004i-0900000000-4fadeaab00a84993237e	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

2369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Budralazine

METLIN ID

Not Available

PubChem Compound

2463

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 Budralazine (HMDB0249426)

MOL for HMDB0249426 (Budralazine)

3D MOL for HMDB0249426 (Budralazine)

3D SDF for HMDB0249426 (Budralazine)

3D-SDF for HMDB0249426 (Budralazine)

PDB for HMDB0249426 (Budralazine)

3D PDB for HMDB0249426 (Budralazine)

SMILES for HMDB0249426 (Budralazine)

INCHI for HMDB0249426 (Budralazine)

Structure for HMDB0249426 (Budralazine)

3D Structure for HMDB0249426 (Budralazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra