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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:45:47 UTC

Update Date

2021-09-26 23:06:30 UTC

HMDB ID

HMDB0253348

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone

Description

(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone, also known as 4,5-dihydro-6-(2-(pyrid-4-yl)vinyl)-2H-pyridazine-3-one, belongs to the class of organic compounds known as pyridazinones. Pyridazinones are compounds containing a pyridazine ring which bears a ketone. Based on a literature review very few articles have been published on (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-4,5-dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2h)-pyridazinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 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


  Mrv1652309112113462D          

 15 16  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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253348

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCC(C=CC2=CC=NC=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O/c15-11-4-3-10(13-14-11)2-1-9-5-7-12-8-6-9/h1-2,5-8H,3-4H2,(H,14,15)

> <INCHI_KEY>
NTIZSASEORJCSP-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O

> <MOLECULAR_WEIGHT>
201.229

> <EXACT_MASS>
201.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.172046869909988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(pyridin-4-yl)ethenyl]-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.7194599616666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.816579542454974

> <JCHEM_PKA_STRONGEST_BASIC>
5.237016096280209

> <JCHEM_POLAR_SURFACE_AREA>
54.35

> <JCHEM_REFRACTIVITY>
57.6267

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(pyridin-4-yl)ethenyl]-4,5-dihydro-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0253348
HETATM    1  O1  UNL     1       5.293   0.277  -0.469  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.164  -0.049  -0.073  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.636   0.296   1.265  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.312   0.987   1.072  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.459   0.202   0.183  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.015   0.333   0.322  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.815  -0.356  -0.459  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.242  -0.267  -0.367  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.986  -1.045  -1.248  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.343  -0.990  -1.194  1.00  0.00           C  
HETATM   11  N1  UNL     1      -4.960  -0.201  -0.307  1.00  0.00           N  
HETATM   12  C10 UNL     1      -4.275   0.557   0.551  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.890   0.526   0.524  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.929  -0.581  -0.697  1.00  0.00           N  
HETATM   15  N3  UNL     1       3.309  -0.796  -0.928  1.00  0.00           N  
HETATM   16  H1  UNL     1       4.349   0.899   1.861  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.423  -0.624   1.875  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.525   1.954   0.514  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.823   1.224   2.047  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.423   0.994   1.065  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.335  -1.011  -1.194  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.468  -1.691  -1.973  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.972  -1.579  -1.861  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.767   1.212   1.287  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.358   1.166   1.249  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.627  -1.437  -1.655  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   14   14
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   13
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13   13   24
CONECT   13   25
CONECT   14   15
CONECT   15   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydro-6-(2-(pyrid-4-yl)vinyl)-2H-pyridazine-3-one	MeSH

Chemical Formula

C₁₁H₁₁N₃O

Average Molecular Weight

201.229

Monoisotopic Molecular Weight

201.090211986

IUPAC Name

6-[2-(pyridin-4-yl)ethenyl]-2,3,4,5-tetrahydropyridazin-3-one

Traditional Name

6-[2-(pyridin-4-yl)ethenyl]-4,5-dihydro-2H-pyridazin-3-one

CAS Registry Number

Not Available

SMILES

O=C1CCC(C=CC2=CC=NC=C2)=NN1

InChI Identifier

InChI=1S/C11H11N3O/c15-11-4-3-10(13-14-11)2-1-9-5-7-12-8-6-9/h1-2,5-8H,3-4H2,(H,14,15)

InChI Key

NTIZSASEORJCSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridazinones. Pyridazinones are compounds containing a pyridazine ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Pyridazinones

Alternative Parents

Substituents

Pyridazinone
Pyridine
Heteroaromatic compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.99	ALOGPS
logP	0.72	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	5.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.63 m³·mol⁻¹	ChemAxon
Polarizability	21.17 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+H]+	143.325	30932474
DeepCCS	[M-H]-	140.62	30932474
DeepCCS	[M-2H]-	176.794	30932474
DeepCCS	[M+Na]+	152.333	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone	O=C1CCC(C=CC2=CC=NC=C2)=NN1	3166.3	Standard polar	33892256
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone	O=C1CCC(C=CC2=CC=NC=C2)=NN1	2091.1	Standard non polar	33892256
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone	O=C1CCC(C=CC2=CC=NC=C2)=NN1	2223.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone,1TMS,isomer #1	C[Si](C)(C)N1N=C(C=CC2=CC=NC=C2)CCC1=O	2204.7	Semi standard non polar	33892256
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone,1TMS,isomer #1	C[Si](C)(C)N1N=C(C=CC2=CC=NC=C2)CCC1=O	2140.0	Standard non polar	33892256
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone,1TMS,isomer #1	C[Si](C)(C)N1N=C(C=CC2=CC=NC=C2)CCC1=O	3236.9	Standard polar	33892256
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=C(C=CC2=CC=NC=C2)CCC1=O	2419.9	Semi standard non polar	33892256
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=C(C=CC2=CC=NC=C2)CCC1=O	2353.5	Standard non polar	33892256
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1N=C(C=CC2=CC=NC=C2)CCC1=O	3375.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3910000000-e049d102dbdd37b3c8ce	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 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 - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 10V, Positive-QTOF	splash10-0udi-0090000000-0a647053ec8bfee3a262	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 20V, Positive-QTOF	splash10-0udi-0290000000-3dbb8ed537b9330ddf11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 40V, Positive-QTOF	splash10-0002-2900000000-3d6462b8ca4f02f443bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 10V, Negative-QTOF	splash10-0udi-0090000000-a282fe5c567a34841382	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 20V, Negative-QTOF	splash10-0udi-3290000000-8155dffaf7871a62a6db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone 40V, Negative-QTOF	splash10-0006-8900000000-35a5952b5527009daba8	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135886

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 (E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone (HMDB0253348)

MOL for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

3D MOL for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

3D SDF for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

3D-SDF for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

PDB for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

3D PDB for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

SMILES for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

INCHI for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

Structure for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

3D Structure for HMDB0253348 ((E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra