Hmdb loader
Survey

Showing metabocard for 1,2-Dimethylhydrazine (HMDB0244081)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:16:23 UTC
Update Date2021-09-26 22:51:34 UTC
HMDB IDHMDB0244081
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dimethylhydrazine
Description1,2-Dimethylhydrazine, also known as 1,2-DMH or SDMH, 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. Based on a literature review a significant number of articles have been published on 1,2-Dimethylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dimethylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dimethylhydrazine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244081 (1,2-Dimethylhydrazine)


  Mrv1572004191601152D          

  4  3  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
   -0.4125   -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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244081 (1,2-Dimethylhydrazine)

HMDB0244081
     RDKit          3D
1,2-Dimethylhydrazine
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.7479   -0.1150    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.6880    0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    0.0706   -0.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.3566    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.0756   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    0.8707    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -0.7725    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -1.6608   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.5267   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    1.0623   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.5821    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    0.8559    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
Download

3D SDF for HMDB0244081 (1,2-Dimethylhydrazine)


  Mrv1572004191601152D          

  4  3  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
   -0.4125   -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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244081

> <DATABASE_NAME>
hmdb

> <SMILES>
CNNC

> <INCHI_IDENTIFIER>
InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3

> <INCHI_KEY>
DIIIISSCIXVANO-UHFFFAOYSA-N

> <FORMULA>
C2H8N2

> <MOLECULAR_WEIGHT>
60.1

> <EXACT_MASS>
60.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.144097697877491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethylhydrazine

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.5864382140000002

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.0848048870263876

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
39.223200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethylhydrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244081 (1,2-Dimethylhydrazine)

HMDB0244081
     RDKit          3D
1,2-Dimethylhydrazine
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.7479   -0.1150    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.6880    0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    0.0706   -0.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.3566    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.0756   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    0.8707    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -0.7725    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -1.6608   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.5267   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    1.0623   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.5821    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    0.8559    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
Download

PDB for HMDB0244081 (1,2-Dimethylhydrazine)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
Download

3D PDB for HMDB0244081 (1,2-Dimethylhydrazine)

COMPND    HMDB0244081
HETATM    1  C1  UNL     1      -1.748  -0.115   0.113  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.405  -0.688   0.303  1.00  0.00           N  
HETATM    3  N2  UNL     1       0.470   0.071  -0.385  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.720   0.357   0.181  1.00  0.00           C  
HETATM    5  H1  UNL     1      -1.808   0.076  -0.999  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.713   0.871   0.629  1.00  0.00           H  
HETATM    7  H3  UNL     1      -2.536  -0.773   0.472  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.439  -1.661  -0.128  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.187   0.527  -1.237  1.00  0.00           H  
HETATM   10  H6  UNL     1       2.271   1.062  -0.477  1.00  0.00           H  
HETATM   11  H7  UNL     1       2.313  -0.582   0.345  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.689   0.856   1.184  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8
CONECT    3    4    9
CONECT    4   10   11   12
END
Download

SMILES for HMDB0244081 (1,2-Dimethylhydrazine)

CNNC
Download

INCHI for HMDB0244081 (1,2-Dimethylhydrazine)

InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(CH3NH)2ChEBI
(MeNH)2ChEBI
1,2-DimethylhydrazinChEBI
1,2-DMHChEBI
DMHChEBI
HydrazomethaneChEBI
MeNHNHMeChEBI
N,N'-dimethylhydrazineChEBI
SDMHChEBI
Sym-dimethylhydrazineChEBI
Symmetrical-dimethylhydrazineChEBI
1,2 DimethylhydrazineHMDB
1,2-Dimethyl-hydrazineHMDB
N,N' dimethylhydrazineHMDB
1,2 Dimethyl hydrazineHMDB
Sym dimethylhydrazineHMDB
Chemical FormulaC2H8N2
Average Molecular Weight60.1
Monoisotopic Molecular Weight60.068748266
IUPAC Name1,2-dimethylhydrazine
Traditional Name1,2-dimethylhydrazine
CAS Registry NumberNot Available
SMILES
CNNC
InChI Identifier
InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3
InChI KeyDIIIISSCIXVANO-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 Descriptors
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-1.1ALOGPS
logP-0.59ChemAxon
logS0.85ALOGPS
pKa (Strongest Basic)6.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area24.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.22 m³·mol⁻¹ChemAxon
Polarizability7.14 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]+116.84830932474
DeepCCS[M-H]-114.95330932474
DeepCCS[M-2H]-150.24730932474
DeepCCS[M+Na]+124.43330932474
AllCCS[M+H]+124.032859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+128.132859911
AllCCS[M+Na]+129.332859911
AllCCS[M-H]-142.132859911
AllCCS[M+Na-2H]-149.132859911
AllCCS[M+HCOO]-156.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DimethylhydrazineCNNC870.1Standard polar33892256
1,2-DimethylhydrazineCNNC566.5Standard non polar33892256
1,2-DimethylhydrazineCNNC610.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Dimethylhydrazine,1TMS,isomer #1CNN(C)[Si](C)(C)C815.3Semi standard non polar33892256
1,2-Dimethylhydrazine,1TMS,isomer #1CNN(C)[Si](C)(C)C852.8Standard non polar33892256
1,2-Dimethylhydrazine,1TMS,isomer #1CNN(C)[Si](C)(C)C961.4Standard polar33892256
1,2-Dimethylhydrazine,2TMS,isomer #1CN(N(C)[Si](C)(C)C)[Si](C)(C)C1003.8Semi standard non polar33892256
1,2-Dimethylhydrazine,2TMS,isomer #1CN(N(C)[Si](C)(C)C)[Si](C)(C)C996.6Standard non polar33892256
1,2-Dimethylhydrazine,2TMS,isomer #1CN(N(C)[Si](C)(C)C)[Si](C)(C)C952.1Standard polar33892256
1,2-Dimethylhydrazine,1TBDMS,isomer #1CNN(C)[Si](C)(C)C(C)(C)C1040.5Semi standard non polar33892256
1,2-Dimethylhydrazine,1TBDMS,isomer #1CNN(C)[Si](C)(C)C(C)(C)C1032.8Standard non polar33892256
1,2-Dimethylhydrazine,1TBDMS,isomer #1CNN(C)[Si](C)(C)C(C)(C)C1099.6Standard polar33892256
1,2-Dimethylhydrazine,2TBDMS,isomer #1CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1444.3Semi standard non polar33892256
1,2-Dimethylhydrazine,2TBDMS,isomer #1CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1430.7Standard non polar33892256
1,2-Dimethylhydrazine,2TBDMS,isomer #1CN(N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1268.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethylhydrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-9000000000-c5b8d943028d1a5441bd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dimethylhydrazine 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 - 1,2-Dimethylhydrazine 10V, Positive-QTOFsplash10-03di-9000000000-4fcda0ced0da63a116862016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 20V, Positive-QTOFsplash10-03di-9000000000-0d1e9cefa8509ef6bb402016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 40V, Positive-QTOFsplash10-0002-9000000000-ab65b5c87c46034086db2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 10V, Negative-QTOFsplash10-0a4i-9000000000-7f693214b51f053f5d982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 20V, Negative-QTOFsplash10-0a4i-9000000000-47679472bc2c33db25d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 40V, Negative-QTOFsplash10-001i-9000000000-d4295d8a54360ba4f86b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 10V, Positive-QTOFsplash10-03di-9000000000-deb1feba2b8cd7e680cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 20V, Positive-QTOFsplash10-03di-9000000000-deb1feba2b8cd7e680cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 40V, Positive-QTOFsplash10-03di-9000000000-fe87dc7b8b1ece19a9182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 10V, Negative-QTOFsplash10-0a4i-9000000000-268d8f24426d56d278382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 20V, Negative-QTOFsplash10-0a4i-9000000000-8c15568f4b365eeaf8812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dimethylhydrazine 40V, Negative-QTOFsplash10-0a4l-9000000000-7d2eb17958c2c403a1402021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID1282
KEGG Compound IDC19176
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-dimethylhydrazine
METLIN IDNot Available
PubChem Compound1322
PDB IDNot Available
ChEBI ID73755
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 ]