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Showing metabocard for Methylhydrazine (HMDB0254650)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:02:05 UTC
Update Date2021-09-26 23:08:46 UTC
HMDB IDHMDB0254650
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylhydrazine
DescriptionMETHYLHYDRAZINE belongs to the class of organic compounds known as alkylhydrazines. These are organonitrogen compounds that containing a hydrazine group to which an alkyl group is attached. METHYLHYDRAZINE is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylhydrazine 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 HMDB0254650 (Methylhydrazine)


  Mrv1652303202019002D          

  3  2  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
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
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3D MOL for HMDB0254650 (Methylhydrazine)

HMDB0254650
     RDKit          3D
Methylhydrazine
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.9228   -0.1794   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.6673    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.1139    0.4177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.0258    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.3638   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -0.6412   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    1.6570    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.1367   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.8188    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for HMDB0254650 (Methylhydrazine)


  Mrv1652303202019002D          

  3  2  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
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
> <DATABASE_ID>
HMDB0254650

> <DATABASE_NAME>
hmdb

> <SMILES>
CNN

> <INCHI_IDENTIFIER>
InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3

> <INCHI_KEY>
HDZGCSFEDULWCS-UHFFFAOYSA-N

> <FORMULA>
CH6N2

> <MOLECULAR_WEIGHT>
46.073

> <EXACT_MASS>
46.053098201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.156705748782102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylhydrazine

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-0.8101142796666667

> <ALOGPS_LOGS>
1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.750912473951169

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
24.895700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hydrazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254650 (Methylhydrazine)

HMDB0254650
     RDKit          3D
Methylhydrazine
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.9228   -0.1794   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.6673    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.1139    0.4177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.0258    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.3638   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -0.6412   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    1.6570    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.1367   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.8188    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0254650 (Methylhydrazine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.644  -2.104   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       4.977  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0254650 (Methylhydrazine)

COMPND    HMDB0254650
HETATM    1  C1  UNL     1       0.923  -0.179  -0.211  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.139   0.667   0.123  1.00  0.00           N  
HETATM    3  N2  UNL     1      -1.342   0.114   0.418  1.00  0.00           N  
HETATM    4  H1  UNL     1       0.957  -1.026   0.537  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.877   0.364  -0.223  1.00  0.00           H  
HETATM    6  H3  UNL     1       0.721  -0.641  -1.216  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.015   1.657   0.176  1.00  0.00           H  
HETATM    8  H5  UNL     1      -1.819  -0.137  -0.498  1.00  0.00           H  
HETATM    9  H6  UNL     1      -1.163  -0.819   0.894  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7
CONECT    3    8    9
END
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SMILES for HMDB0254650 (Methylhydrazine)

CNN
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INCHI for HMDB0254650 (Methylhydrazine)

InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MonomethylhydrazineMeSH
Methyl-hydrazineChEMBL
Chemical FormulaCH6N2
Average Molecular Weight46.073
Monoisotopic Molecular Weight46.053098201
IUPAC Namemethylhydrazine
Traditional Namemethyl hydrazine
CAS Registry NumberNot Available
SMILES
CNN
InChI Identifier
InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
InChI KeyHDZGCSFEDULWCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylhydrazines. These are organonitrogen compounds that containing a hydrazine group to which an alkyl group is attached.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassHydrazines and derivatives
Direct ParentAlkylhydrazines
Alternative Parents
Substituents
  • Alkylhydrazine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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-1.3ALOGPS
logP-0.81ChemAxon
logS1.2ALOGPS
pKa (Strongest Basic)5.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.9 m³·mol⁻¹ChemAxon
Polarizability5.16 ųChemAxon
Number of Rings0ChemAxon
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]+116.71930932474
DeepCCS[M-H]-114.82330932474
DeepCCS[M-2H]-150.44430932474
DeepCCS[M+Na]+124.85630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylhydrazineCNN1405.2Standard polar33892256
MethylhydrazineCNN484.4Standard non polar33892256
MethylhydrazineCNN551.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylhydrazine,1TMS,isomer #1CNN[Si](C)(C)C756.1Semi standard non polar33892256
Methylhydrazine,1TMS,isomer #1CNN[Si](C)(C)C804.5Standard non polar33892256
Methylhydrazine,1TMS,isomer #1CNN[Si](C)(C)C947.5Standard polar33892256
Methylhydrazine,1TMS,isomer #2CN(N)[Si](C)(C)C758.7Semi standard non polar33892256
Methylhydrazine,1TMS,isomer #2CN(N)[Si](C)(C)C877.6Standard non polar33892256
Methylhydrazine,1TMS,isomer #2CN(N)[Si](C)(C)C1458.6Standard polar33892256
Methylhydrazine,2TMS,isomer #1CN(N[Si](C)(C)C)[Si](C)(C)C973.1Semi standard non polar33892256
Methylhydrazine,2TMS,isomer #1CN(N[Si](C)(C)C)[Si](C)(C)C971.5Standard non polar33892256
Methylhydrazine,2TMS,isomer #1CN(N[Si](C)(C)C)[Si](C)(C)C946.8Standard polar33892256
Methylhydrazine,2TMS,isomer #2CNN([Si](C)(C)C)[Si](C)(C)C971.7Semi standard non polar33892256
Methylhydrazine,2TMS,isomer #2CNN([Si](C)(C)C)[Si](C)(C)C1001.5Standard non polar33892256
Methylhydrazine,2TMS,isomer #2CNN([Si](C)(C)C)[Si](C)(C)C1010.7Standard polar33892256
Methylhydrazine,3TMS,isomer #1CN(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1285.4Semi standard non polar33892256
Methylhydrazine,3TMS,isomer #1CN(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1156.7Standard non polar33892256
Methylhydrazine,3TMS,isomer #1CN(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1033.1Standard polar33892256
Methylhydrazine,1TBDMS,isomer #1CNN[Si](C)(C)C(C)(C)C1059.8Semi standard non polar33892256
Methylhydrazine,1TBDMS,isomer #1CNN[Si](C)(C)C(C)(C)C990.7Standard non polar33892256
Methylhydrazine,1TBDMS,isomer #1CNN[Si](C)(C)C(C)(C)C1108.9Standard polar33892256
Methylhydrazine,1TBDMS,isomer #2CN(N)[Si](C)(C)C(C)(C)C987.9Semi standard non polar33892256
Methylhydrazine,1TBDMS,isomer #2CN(N)[Si](C)(C)C(C)(C)C1069.6Standard non polar33892256
Methylhydrazine,1TBDMS,isomer #2CN(N)[Si](C)(C)C(C)(C)C1483.9Standard polar33892256
Methylhydrazine,2TBDMS,isomer #1CN(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1393.8Semi standard non polar33892256
Methylhydrazine,2TBDMS,isomer #1CN(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1363.3Standard non polar33892256
Methylhydrazine,2TBDMS,isomer #1CN(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1257.3Standard polar33892256
Methylhydrazine,2TBDMS,isomer #2CNN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1411.7Semi standard non polar33892256
Methylhydrazine,2TBDMS,isomer #2CNN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1372.9Standard non polar33892256
Methylhydrazine,2TBDMS,isomer #2CNN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1266.8Standard polar33892256
Methylhydrazine,3TBDMS,isomer #1CN(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1820.5Semi standard non polar33892256
Methylhydrazine,3TBDMS,isomer #1CN(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1790.7Standard non polar33892256
Methylhydrazine,3TBDMS,isomer #1CN(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1442.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylhydrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylhydrazine 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 - Methylhydrazine 10V, Positive-QTOFsplash10-0002-9000000000-b2c9419d08328c9ba78e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylhydrazine 20V, Positive-QTOFsplash10-0002-9000000000-d6977047857b54466baf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylhydrazine 40V, Positive-QTOFsplash10-001j-9000000000-0e2028d7cd892e59de4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylhydrazine 10V, Negative-QTOFsplash10-0002-9000000000-a356a48951f55bb237cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylhydrazine 20V, Negative-QTOFsplash10-002b-9000000000-8f6134f76c05cb162a382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylhydrazine 40V, Negative-QTOFsplash10-004j-9000000000-868188ec0737b16cb02b2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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 NMR1H 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 NMR13C NMR Spectrum (1D, 500 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, 600 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, 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6061
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 ]