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Showing metabocard for N-Methyl-N-formylhydrazine (HMDB0255179)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:45:23 UTC
Update Date2022-11-24 00:09:12 UTC
HMDB IDHMDB0255179
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methyl-N-formylhydrazine
DescriptionN-METHYL-N-FORMYLHYDRAZINE belongs to the class of organic compounds known as carboxylic acid hydrazides. These are carboxylic acid derivatives containing a carbonyl group in which the carbon is directly linked to a hydrazide group (N-N). Based on a literature review very few articles have been published on N-METHYL-N-FORMYLHYDRAZINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-n-formylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methyl-N-formylhydrazine 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 HMDB0255179 (N-Methyl-N-formylhydrazine)


  Mrv1652309112116452D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0255179 (N-Methyl-N-formylhydrazine)

HMDB0255179
     RDKit          3D
N-METHYL-N-FORMYLHYDRAZINE
 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.1763    1.1483    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.2184   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.9432   -0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -0.8244   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -0.1365    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.6731    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    1.0830    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.6371   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.4055   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.1737    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -1.8398   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0255179 (N-Methyl-N-formylhydrazine)


  Mrv1652309112116452D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255179

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3

> <INCHI_KEY>
RSFOTOSOKJMMCB-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O

> <MOLECULAR_WEIGHT>
74.083

> <EXACT_MASS>
74.048012821

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.05645799883044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylformohydrazide

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.1517866633333333

> <ALOGPS_LOGS>
1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6123424198531517

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
19.3562

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-formylhydrazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255179 (N-Methyl-N-formylhydrazine)

HMDB0255179
     RDKit          3D
N-METHYL-N-FORMYLHYDRAZINE
 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.1763    1.1483    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.2184   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.9432   -0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -0.8244   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -0.1365    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.6731    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    1.0830    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.6371   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.4055   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.1737    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -1.8398   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0255179 (N-Methyl-N-formylhydrazine)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0255179 (N-Methyl-N-formylhydrazine)

COMPND    HMDB0255179
HETATM    1  C1  UNL     1      -0.176   1.148   0.363  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.048  -0.218  -0.083  1.00  0.00           N  
HETATM    3  N2  UNL     1      -1.044  -0.943  -0.578  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.328  -0.824  -0.029  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.276  -0.137   0.422  1.00  0.00           O  
HETATM    6  H1  UNL     1       0.806   1.673   0.452  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.635   1.083   1.366  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.851   1.637  -0.374  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.494  -0.405  -1.354  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.683  -1.174   0.190  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.425  -1.840  -0.375  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4
CONECT    3    9   10
CONECT    4    5    5   11
END
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SMILES for HMDB0255179 (N-Methyl-N-formylhydrazine)

CN(N)C=O
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INCHI for HMDB0255179 (N-Methyl-N-formylhydrazine)

InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H6N2O
Average Molecular Weight74.083
Monoisotopic Molecular Weight74.048012821
IUPAC NameN-methylformohydrazide
Traditional NameN-methyl-N-formylhydrazine
CAS Registry NumberNot Available
SMILES
CN(N)C=O
InChI Identifier
InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3
InChI KeyRSFOTOSOKJMMCB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid hydrazides. These are carboxylic acid derivatives containing a carbonyl group in which the carbon is directly linked to a hydrazide group (N-N).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid hydrazides
Alternative Parents
Substituents
  • Carboxylic acid hydrazide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-1.6ALOGPS
logP-1.2ChemAxon
logS1ALOGPS
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.36 m³·mol⁻¹ChemAxon
Polarizability7.06 ųChemAxon
Number of Rings0ChemAxon
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]+119.08730932474
DeepCCS[M-H]-117.19230932474
DeepCCS[M-2H]-152.44930932474
DeepCCS[M+Na]+126.74130932474
AllCCS[M+H]+124.132859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.432859911
AllCCS[M-H]-126.832859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-METHYL-N-FORMYLHYDRAZINECN(N)C=O1593.2Standard polar33892256
N-METHYL-N-FORMYLHYDRAZINECN(N)C=O859.3Standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINECN(N)C=O798.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-METHYL-N-FORMYLHYDRAZINE,1TMS,isomer #1CN(C=O)N[Si](C)(C)C1040.6Semi standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,1TMS,isomer #1CN(C=O)N[Si](C)(C)C1062.9Standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,1TMS,isomer #1CN(C=O)N[Si](C)(C)C1392.4Standard polar33892256
N-METHYL-N-FORMYLHYDRAZINE,2TMS,isomer #1CN(C=O)N([Si](C)(C)C)[Si](C)(C)C1192.2Semi standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,2TMS,isomer #1CN(C=O)N([Si](C)(C)C)[Si](C)(C)C1096.9Standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,2TMS,isomer #1CN(C=O)N([Si](C)(C)C)[Si](C)(C)C1262.8Standard polar33892256
N-METHYL-N-FORMYLHYDRAZINE,1TBDMS,isomer #1CN(C=O)N[Si](C)(C)C(C)(C)C1306.3Semi standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,1TBDMS,isomer #1CN(C=O)N[Si](C)(C)C(C)(C)C1288.6Standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,1TBDMS,isomer #1CN(C=O)N[Si](C)(C)C(C)(C)C1504.8Standard polar33892256
N-METHYL-N-FORMYLHYDRAZINE,2TBDMS,isomer #1CN(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1596.3Semi standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,2TBDMS,isomer #1CN(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1584.6Standard non polar33892256
N-METHYL-N-FORMYLHYDRAZINE,2TBDMS,isomer #1CN(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1469.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-N-formylhydrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0092-9000000000-af669194e05ba4f1fdb32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-N-formylhydrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID12422
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12962
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 ]