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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:30 UTC
Update Date2020-02-26 21:44:02 UTC
HMDB IDHMDB0029616
Secondary Accession Numbers
  • HMDB29616
Metabolite Identification
Common NameDiazenedicarboxamide
DescriptionDiazenedicarboxamide belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.g. PhN=NPh azobenzene or diphenyldiazene. Diazenedicarboxamide is an odorless tasting compound. Based on a literature review a small amount of articles have been published on Diazenedicarboxamide.
Structure
Data?1582753442
Synonyms
ValueSource
1,1'-AzobiscarbamideHMDB
1,1'-Azobis[formamide]HMDB
1,1'-AzodiformamideHMDB
AZM 2SHMDB
Azobis ca 110bHMDB
Azobis ca 51CHMDB
AzobiscarbonamideHMDB
AzobiscarboxamideHMDB
AzobisformamideHMDB
AzocelHMDB
AzodicarbamideHMDB
AzodicarboamideHMDB
AzodicarbonamideHMDB
AzodicarboxamideHMDB
Azodicarboxylic acid diamideHMDB
AzodiformamideHMDB
Azoform aHMDB
AzoformamideHMDB
AzoplastoneHMDB
Celogen azHMDB
EviporHMDB
Genitron epcHMDB
Paramid K1HMDB
VinyforHMDB
1,1-AzobisformamideMeSH, HMDB
(e)-N-[(C-Hydroxycarbonimidoyl)imino]carbamimidateGenerator
Chemical FormulaC2H4N4O2
Average Molecular Weight116.0788
Monoisotopic Molecular Weight116.033425392
IUPAC Name(E)-N-[(C-hydroxycarbonimidoyl)imino]carbamimidic acid
Traditional Nameazodicarbonamide
CAS Registry Number123-77-3
SMILES
OC(=N)\N=N\C(O)=N
InChI Identifier
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+
InChI KeyXOZUGNYVDXMRKW-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.G. PhN=NPh azobenzene or diphenyldiazene.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAzo compounds
Direct ParentAzo compounds
Alternative Parents
Substituents
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.035 mg/mL at 20 °CNot Available
LogP-1.70Not Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.93 g/LALOGPS
logP-1ALOGPS
logP-0.51ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.36 m³·mol⁻¹ChemAxon
Polarizability9.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
Diazenedicarboxamide,1TMS,#11708.8022https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,1TMS,#21705.0387https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TMS,#11669.0994https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TMS,#21579.18https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TMS,#31662.5135https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TMS,#41689.6309https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,1TBDMS,#11811.0276https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,1TBDMS,#21829.5128https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TBDMS,#11990.4547https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TBDMS,#21965.9783https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TBDMS,#31999.3313https://arxiv.org/abs/1905.12712
Diazenedicarboxamide,2TBDMS,#42049.7163https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d9507c6601ed8a1597f52017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d9507c6601ed8a1597f52018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c307f8e6893df84fd2ce2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-4900000000-232f2521a6984367eb012017-10-06View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-9600000000-911e5d6523695f11747d2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-05b9dcc86a3c5daa28252016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1ccba6e08aa707e5f9d62016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-9400000000-94d273da4c163d9188ca2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9000000000-f5939e858def38d57aa32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-25ff1dc3f963a249f5d82016-08-03View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000784
KNApSAcK IDNot Available
Chemspider ID4575589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzodicarbonamide
METLIN IDNot Available
PubChem Compound5462814
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .