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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:27:04 UTC

Update Date

2021-09-26 23:02:59 UTC

HMDB ID

HMDB0251145

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diazene

Description

Diazene, also known as diimide or HN=nh, belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'. Based on a literature review a significant number of articles have been published on Diazene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diazene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diazene 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diimide	ChEBI
HN=nh	ChEBI

Chemical Formula

H₂N₂

Average Molecular Weight

30.03

Monoisotopic Molecular Weight

30.021798072

IUPAC Name

diazene

Traditional Name

diimine

CAS Registry Number

Not Available

SMILES

N=N

InChI Identifier

InChI=1S/H2N2/c1-2/h1-2H

InChI Key

RAABOESOVLLHRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous other non-metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous other non-metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous other non metal

Molecular Framework

Not Available

External Descriptors

nitrogen hydride (CHEBI:30096 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.25	ChemAxon
pKa (Strongest Basic)	1.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	47.7 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	5.13 m³·mol⁻¹	ChemAxon
Polarizability	2.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	112.083	30932474
DeepCCS	[M-H]-	110.288	30932474
DeepCCS	[M-2H]-	145.484	30932474
DeepCCS	[M+Na]+	119.007	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diazene	N=N	1113.8	Standard polar	33892256
Diazene	N=N	496.2	Standard non polar	33892256
Diazene	N=N	495.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diazene,1TMS,isomer #1	C[Si](C)(C)N=N	649.2	Semi standard non polar	33892256
Diazene,1TMS,isomer #1	C[Si](C)(C)N=N	639.7	Standard non polar	33892256
Diazene,1TMS,isomer #1	C[Si](C)(C)N=N	1345.2	Standard polar	33892256
Diazene,2TMS,isomer #1	C[Si](C)(C)N=N[Si](C)(C)C	804.5	Semi standard non polar	33892256
Diazene,2TMS,isomer #1	C[Si](C)(C)N=N[Si](C)(C)C	790.9	Standard non polar	33892256
Diazene,2TMS,isomer #1	C[Si](C)(C)N=N[Si](C)(C)C	1055.9	Standard polar	33892256
Diazene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=N	898.9	Semi standard non polar	33892256
Diazene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=N	886.3	Standard non polar	33892256
Diazene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=N	1427.8	Standard polar	33892256
Diazene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=N[Si](C)(C)C(C)(C)C	1274.3	Semi standard non polar	33892256
Diazene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=N[Si](C)(C)C(C)(C)C	1166.0	Standard non polar	33892256
Diazene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=N[Si](C)(C)C(C)(C)C	1259.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diazene GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-97260aadfe3c2742f53d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diazene 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 - Diazene 10V, Positive-QTOF	splash10-001i-9000000000-6aec25675514eb453383	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diazene 20V, Positive-QTOF	splash10-001i-9000000000-6aec25675514eb453383	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diazene 40V, Positive-QTOF	splash10-001i-9000000000-6aec25675514eb453383	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diazene 10V, Negative-QTOF	splash10-004i-9000000000-bd1a23a33438b3fc92af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diazene 20V, Negative-QTOF	splash10-004i-9000000000-bd1a23a33438b3fc92af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diazene 40V, Negative-QTOF	splash10-004i-9000000000-bd1a23a33438b3fc92af	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

10612167

KEGG Compound ID

C05360

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diimide

METLIN ID

Not Available

PubChem Compound

123195

PDB ID

Not Available

ChEBI ID

30096

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 Diazene (HMDB0251145)

MOL for HMDB0251145 (Diazene)

3D MOL for HMDB0251145 (Diazene)

3D SDF for HMDB0251145 (Diazene)

3D-SDF for HMDB0251145 (Diazene)

PDB for HMDB0251145 (Diazene)

3D PDB for HMDB0251145 (Diazene)

SMILES for HMDB0251145 (Diazene)

INCHI for HMDB0251145 (Diazene)

Structure for HMDB0251145 (Diazene)

3D Structure for HMDB0251145 (Diazene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra