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Showing metabocard for Imidazo[1,2-b]pyridazine (HMDB0253415)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:51:13 UTC
Update Date2021-09-26 23:06:37 UTC
HMDB IDHMDB0253415
Secondary Accession NumbersNone
Metabolite Identification
Common NameImidazo[1,2-b]pyridazine
DescriptionImidazo[1,2-b]pyridazine 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 a small amount of articles have been published on Imidazo[1,2-b]pyridazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imidazo[1,2-b]pyridazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imidazo[1,2-b]pyridazine 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 HMDB0253415 (Imidazo[1,2-b]pyridazine)


  Mrv1652309112113512D          

  9 10  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0253415 (Imidazo[1,2-b]pyridazine)

HMDB0253415
     RDKit          3D
Imidazo[1,2-b]pyridazine
 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.1175    0.1296   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.8506    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.1239    1.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.4326    0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.5165    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.4119   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    1.0448   -0.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.5398   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.8256   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.3878   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -1.3926    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -1.2061    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.5779   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.6047   -1.4284 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0253415 (Imidazo[1,2-b]pyridazine)


  Mrv1652309112113512D          

  9 10  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253415

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CN2N=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N3/c1-2-6-7-4-5-9(6)8-3-1/h1-5H

> <INCHI_KEY>
VTVRXITWWZGKHV-UHFFFAOYSA-N

> <FORMULA>
C6H5N3

> <MOLECULAR_WEIGHT>
119.127

> <EXACT_MASS>
119.048347173

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.590597610323986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
imidazo[1,2-b]pyridazine

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.6529726210000001

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4406565655082235

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
43.773599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazo[1,2-b]pyridazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253415 (Imidazo[1,2-b]pyridazine)

HMDB0253415
     RDKit          3D
Imidazo[1,2-b]pyridazine
 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.1175    0.1296   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.8506    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.1239    1.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.4326    0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.5165    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.4119   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    1.0448   -0.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.5398   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.8256   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.3878   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -1.3926    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -1.2061    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.5779   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.6047   -1.4284 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  5 12  1  0
  6 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0253415 (Imidazo[1,2-b]pyridazine)

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       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.197   3.613   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8    1                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0253415 (Imidazo[1,2-b]pyridazine)

COMPND    HMDB0253415
HETATM    1  C1  UNL     1      -2.118   0.130  -0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.720  -0.851   0.829  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.400  -1.124   1.040  1.00  0.00           N  
HETATM    4  N2  UNL     1       0.517  -0.433   0.380  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.879  -0.516   0.417  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.424   0.412  -0.449  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.367   1.045  -0.996  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.222   0.540  -0.500  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.130   0.826  -0.722  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.147   0.388  -0.261  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.505  -1.393   1.348  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.458  -1.206   1.030  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.483   0.578  -0.632  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.330   1.605  -1.428  1.00  0.00           H  
CONECT    1    2    9    9   10
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5    8
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8    8
CONECT    8    9
CONECT    9   14
END
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SMILES for HMDB0253415 (Imidazo[1,2-b]pyridazine)

C1=CN2N=CC=CC2=N1
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INCHI for HMDB0253415 (Imidazo[1,2-b]pyridazine)

InChI=1S/C6H5N3/c1-2-6-7-4-5-9(6)8-3-1/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Imidazo(1,2-b)pyridazineMeSH
Chemical FormulaC6H5N3
Average Molecular Weight119.127
Monoisotopic Molecular Weight119.048347173
IUPAC Nameimidazo[1,2-b]pyridazine
Traditional Nameimidazo[1,2-b]pyridazine
CAS Registry NumberNot Available
SMILES
C1=CN2N=CC=CC2=N1
InChI Identifier
InChI=1S/C6H5N3/c1-2-6-7-4-5-9(6)8-3-1/h1-5H
InChI KeyVTVRXITWWZGKHV-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
  • Pyridazine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.41ALOGPS
logP0.65ChemAxon
logS-0.13ALOGPS
pKa (Strongest Basic)3.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.77 m³·mol⁻¹ChemAxon
Polarizability11.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.24330932474
DeepCCS[M-H]-116.91830932474
DeepCCS[M-2H]-153.89430932474
DeepCCS[M+Na]+128.84530932474
AllCCS[M+H]+123.532859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-119.732859911
AllCCS[M+Na-2H]-121.232859911
AllCCS[M+HCOO]-122.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.9219 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid719.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid320.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid100.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid212.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid94.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid314.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)233.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid664.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid50.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid678.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate517.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA272.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water126.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Imidazo[1,2-b]pyridazineC1=CN2N=CC=CC2=N11623.9Standard polar33892256
Imidazo[1,2-b]pyridazineC1=CN2N=CC=CC2=N11339.8Standard non polar33892256
Imidazo[1,2-b]pyridazineC1=CN2N=CC=CC2=N11170.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Imidazo[1,2-b]pyridazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9400000000-2488faad249ef9e8509f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Imidazo[1,2-b]pyridazine 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 - Imidazo[1,2-b]pyridazine 10V, Positive-QTOFsplash10-00di-0900000000-ef10496369a91fe7fe112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 20V, Positive-QTOFsplash10-00di-0900000000-d9d1ad963b849b03fbf92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 40V, Positive-QTOFsplash10-0udi-9200000000-aa2a1f8d368c120cea1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 10V, Negative-QTOFsplash10-014i-0900000000-38ae963283fcac1f0a252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 20V, Negative-QTOFsplash10-014i-2900000000-b9a40c9333bf0d265a592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 40V, Negative-QTOFsplash10-014i-3900000000-86c9b642f34397553f5b2021-10-12Wishart 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 ID120366
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136599
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 ]