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Showing metabocard for 3-Hydrazinylpyridazine (HMDB0245880)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:55:44 UTC
Update Date2021-09-26 22:54:36 UTC
HMDB IDHMDB0245880
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydrazinylpyridazine
Description3-Hydrazinylpyridazine, also known as DL 150 it or oxdralazine, belongs to the class of organic compounds known as pyridazines and derivatives. Pyridazines and derivatives are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms. Based on a literature review very few articles have been published on 3-Hydrazinylpyridazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydrazinylpyridazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydrazinylpyridazine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245880 (3-Hydrazinylpyridazine)


  Mrv1652309112100562D          

  8  8  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    2.0625    0.0000 N   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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245880 (3-Hydrazinylpyridazine)

HMDB0245880
     RDKit          3D
3-Hydrazinylpyridazine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4953    0.3079    0.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.2723   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -0.2876   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.2789    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.2651    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.3035   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.8416   -1.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.8407   -1.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.1064    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.3644    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.7070   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.7295    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.7056    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.2924   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0245880 (3-Hydrazinylpyridazine)


  Mrv1652309112100562D          

  8  8  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    2.0625    0.0000 N   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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245880

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC1=NN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4/c5-7-4-2-1-3-6-8-4/h1-3H,5H2,(H,7,8)

> <INCHI_KEY>
YTRGNBTVTHPFJM-UHFFFAOYSA-N

> <FORMULA>
C4H6N4

> <MOLECULAR_WEIGHT>
110.12

> <EXACT_MASS>
110.059246209

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.480735545211491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydrazinylpyridazine

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.23809642299999992

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.942630061353427

> <JCHEM_PKA_STRONGEST_BASIC>
8.333323917732889

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
33.7846

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydrazinylpyridazine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245880 (3-Hydrazinylpyridazine)

HMDB0245880
     RDKit          3D
3-Hydrazinylpyridazine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4953    0.3079    0.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.2723   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -0.2876   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.2789    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.2651    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.3035   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.8416   -1.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.8407   -1.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.1064    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.3644    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.7070   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.7295    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.7056    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.2924   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0245880 (3-Hydrazinylpyridazine)

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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  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    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245880 (3-Hydrazinylpyridazine)

COMPND    HMDB0245880
HETATM    1  N1  UNL     1      -2.495   0.308   0.490  1.00  0.00           N  
HETATM    2  N2  UNL     1      -1.789  -0.272  -0.560  1.00  0.00           N  
HETATM    3  C1  UNL     1      -0.380  -0.288  -0.521  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.244   0.279   0.567  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.619   0.265   0.608  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.329  -0.303  -0.420  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.678  -0.842  -1.457  1.00  0.00           N  
HETATM    8  N4  UNL     1       0.363  -0.841  -1.518  1.00  0.00           N  
HETATM    9  H1  UNL     1      -2.206  -0.106   1.400  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.366   1.364   0.496  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.258  -0.707  -1.395  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.325   0.729   1.382  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.161   0.706   1.456  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.424  -0.292  -0.347  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8
END
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SMILES for HMDB0245880 (3-Hydrazinylpyridazine)

NNC1=NN=CC=C1
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INCHI for HMDB0245880 (3-Hydrazinylpyridazine)

InChI=1S/C4H6N4/c5-7-4-2-1-3-6-8-4/h1-3H,5H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Bis(2-hydroxyethyl)amino)-6-hydrazinopyridazineHMDB
3-Hydrazino-6-(N,N-bis(2-hydroxyethyl)amino)pyridazine dihydrochlorideHMDB
DL 150 ITHMDB
HydrazinopyridazineHMDB
OxdralazineHMDB
Oxdralazine dihydrochlorideHMDB
Chemical FormulaC4H6N4
Average Molecular Weight110.12
Monoisotopic Molecular Weight110.059246209
IUPAC Name3-hydrazinylpyridazine
Traditional Name3-hydrazinylpyridazine
CAS Registry NumberNot Available
SMILES
NNC1=NN=CC=C1
InChI Identifier
InChI=1S/C4H6N4/c5-7-4-2-1-3-6-8-4/h1-3H,5H2,(H,7,8)
InChI KeyYTRGNBTVTHPFJM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridazines and derivatives. Pyridazines and derivatives are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyridazines and derivatives
Direct ParentPyridazines and derivatives
Alternative Parents
Substituents
  • Imidolactam
  • Pyridazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Hydrazine derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.3ALOGPS
logP-0.24ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)17.94ChemAxon
pKa (Strongest Basic)8.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.78 m³·mol⁻¹ChemAxon
Polarizability10.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.14230932474
DeepCCS[M-H]-119.57230932474
DeepCCS[M-2H]-155.7930932474
DeepCCS[M+Na]+130.48630932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+119.432859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-119.932859911
AllCCS[M+Na-2H]-122.432859911
AllCCS[M+HCOO]-125.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-HydrazinylpyridazineNNC1=NN=CC=C12188.1Standard polar33892256
3-HydrazinylpyridazineNNC1=NN=CC=C11226.0Standard non polar33892256
3-HydrazinylpyridazineNNC1=NN=CC=C11415.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydrazinylpyridazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CN=N11469.1Semi standard non polar33892256
3-Hydrazinylpyridazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CN=N11269.8Standard non polar33892256
3-Hydrazinylpyridazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CN=N12321.5Standard polar33892256
3-Hydrazinylpyridazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CN=N11363.5Semi standard non polar33892256
3-Hydrazinylpyridazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CN=N11407.2Standard non polar33892256
3-Hydrazinylpyridazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CN=N12273.3Standard polar33892256
3-Hydrazinylpyridazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CN=N1)[Si](C)(C)C1553.3Semi standard non polar33892256
3-Hydrazinylpyridazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CN=N1)[Si](C)(C)C1458.8Standard non polar33892256
3-Hydrazinylpyridazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CN=N1)[Si](C)(C)C2310.3Standard polar33892256
3-Hydrazinylpyridazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CN=N1)[Si](C)(C)C1441.9Semi standard non polar33892256
3-Hydrazinylpyridazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CN=N1)[Si](C)(C)C1419.5Standard non polar33892256
3-Hydrazinylpyridazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CN=N1)[Si](C)(C)C1960.9Standard polar33892256
3-Hydrazinylpyridazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CN=N1)N([Si](C)(C)C)[Si](C)(C)C1465.7Semi standard non polar33892256
3-Hydrazinylpyridazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CN=N1)N([Si](C)(C)C)[Si](C)(C)C1533.4Standard non polar33892256
3-Hydrazinylpyridazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CN=N1)N([Si](C)(C)C)[Si](C)(C)C1895.5Standard polar33892256
3-Hydrazinylpyridazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CN=N11672.6Semi standard non polar33892256
3-Hydrazinylpyridazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CN=N11482.3Standard non polar33892256
3-Hydrazinylpyridazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CN=N12529.5Standard polar33892256
3-Hydrazinylpyridazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CN=N11523.7Semi standard non polar33892256
3-Hydrazinylpyridazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CN=N11599.5Standard non polar33892256
3-Hydrazinylpyridazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CN=N12412.9Standard polar33892256
3-Hydrazinylpyridazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CN=N1)[Si](C)(C)C(C)(C)C1855.9Semi standard non polar33892256
3-Hydrazinylpyridazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CN=N1)[Si](C)(C)C(C)(C)C1817.6Standard non polar33892256
3-Hydrazinylpyridazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CN=N1)[Si](C)(C)C(C)(C)C2564.8Standard polar33892256
3-Hydrazinylpyridazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CN=N1)[Si](C)(C)C(C)(C)C1797.7Semi standard non polar33892256
3-Hydrazinylpyridazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CN=N1)[Si](C)(C)C(C)(C)C1825.9Standard non polar33892256
3-Hydrazinylpyridazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CN=N1)[Si](C)(C)C(C)(C)C2223.9Standard polar33892256
3-Hydrazinylpyridazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CN=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1999.2Semi standard non polar33892256
3-Hydrazinylpyridazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CN=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2104.6Standard non polar33892256
3-Hydrazinylpyridazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CN=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2223.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydrazinylpyridazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-9300000000-2e63d83750894595b0712021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydrazinylpyridazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydrazinylpyridazine 10V, Positive-QTOFsplash10-03di-3900000000-84e6e0c69aff939adcb32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydrazinylpyridazine 20V, Positive-QTOFsplash10-03e9-7900000000-93fdc47b5b9daae60aca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydrazinylpyridazine 40V, Positive-QTOFsplash10-053r-9000000000-d05c6a1d2b6bd5520cf22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydrazinylpyridazine 10V, Negative-QTOFsplash10-0a4i-0900000000-f7594406d781067348222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydrazinylpyridazine 20V, Negative-QTOFsplash10-056r-9300000000-182a794cd764da3a498c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydrazinylpyridazine 40V, Negative-QTOFsplash10-0h00-9000000000-5dba33b2a07d702dca482021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10524895
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12295391
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]