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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:34:00 UTC

Update Date

2021-09-26 23:06:20 UTC

HMDB ID

HMDB0253239

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydrazino nicotinamide

Description

Hydrazino nicotinamide belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Based on a literature review a significant number of articles have been published on Hydrazino nicotinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydrazino nicotinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydrazino nicotinamide 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
Tacrine-hydrazinonicotinamide	HMDB

Chemical Formula

C₆H₈N₄O

Average Molecular Weight

152.157

Monoisotopic Molecular Weight

152.069810894

IUPAC Name

N'-aminopyridine-3-carbohydrazide

Traditional Name

N'-aminopyridine-3-carbohydrazide

CAS Registry Number

Not Available

SMILES

NNNC(=O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C6H8N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4,10H,7H2,(H,9,11)

InChI Key

QLILWZWHWVIQDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
Heteroaromatic compound
Organic triazane
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-0.78	ALOGPS
logP	-0.89	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	4.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	80.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.38 m³·mol⁻¹	ChemAxon
Polarizability	14.66 Å³	ChemAxon
Number of Rings	1	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]+	130.838	30932474
DeepCCS	[M-H]-	127.009	30932474
DeepCCS	[M-2H]-	164.557	30932474
DeepCCS	[M+Na]+	140.002	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydrazino nicotinamide	NNNC(=O)C1=CN=CC=C1	2398.4	Standard polar	33892256
Hydrazino nicotinamide	NNNC(=O)C1=CN=CC=C1	1647.4	Standard non polar	33892256
Hydrazino nicotinamide	NNNC(=O)C1=CN=CC=C1	1731.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydrazino nicotinamide,1TMS,isomer #1	C[Si](C)(C)NNNC(=O)C1=CC=CN=C1	1846.5	Semi standard non polar	33892256
Hydrazino nicotinamide,1TMS,isomer #1	C[Si](C)(C)NNNC(=O)C1=CC=CN=C1	1835.0	Standard non polar	33892256
Hydrazino nicotinamide,1TMS,isomer #1	C[Si](C)(C)NNNC(=O)C1=CC=CN=C1	2541.1	Standard polar	33892256
Hydrazino nicotinamide,1TMS,isomer #2	C[Si](C)(C)N(N)NC(=O)C1=CC=CN=C1	1773.6	Semi standard non polar	33892256
Hydrazino nicotinamide,1TMS,isomer #2	C[Si](C)(C)N(N)NC(=O)C1=CC=CN=C1	1912.4	Standard non polar	33892256
Hydrazino nicotinamide,1TMS,isomer #2	C[Si](C)(C)N(N)NC(=O)C1=CC=CN=C1	2853.0	Standard polar	33892256
Hydrazino nicotinamide,1TMS,isomer #3	C[Si](C)(C)N(NN)C(=O)C1=CC=CN=C1	1719.7	Semi standard non polar	33892256
Hydrazino nicotinamide,1TMS,isomer #3	C[Si](C)(C)N(NN)C(=O)C1=CC=CN=C1	1804.9	Standard non polar	33892256
Hydrazino nicotinamide,1TMS,isomer #3	C[Si](C)(C)N(NN)C(=O)C1=CC=CN=C1	2663.8	Standard polar	33892256
Hydrazino nicotinamide,2TMS,isomer #1	C[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C	1910.8	Semi standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #1	C[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C	1974.0	Standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #1	C[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C	2443.1	Standard polar	33892256
Hydrazino nicotinamide,2TMS,isomer #2	C[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C	1821.2	Semi standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #2	C[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C	1846.1	Standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #2	C[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C	2343.5	Standard polar	33892256
Hydrazino nicotinamide,2TMS,isomer #3	C[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C	1774.1	Semi standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #3	C[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C	1826.7	Standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #3	C[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C	2298.8	Standard polar	33892256
Hydrazino nicotinamide,2TMS,isomer #4	C[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C	1762.5	Semi standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #4	C[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C	1853.2	Standard non polar	33892256
Hydrazino nicotinamide,2TMS,isomer #4	C[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C	2773.0	Standard polar	33892256
Hydrazino nicotinamide,3TMS,isomer #1	C[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C	1940.4	Semi standard non polar	33892256
Hydrazino nicotinamide,3TMS,isomer #1	C[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C	1949.6	Standard non polar	33892256
Hydrazino nicotinamide,3TMS,isomer #1	C[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C	2284.3	Standard polar	33892256
Hydrazino nicotinamide,3TMS,isomer #2	C[Si](C)(C)N(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=CC=CN=C1	1888.0	Semi standard non polar	33892256
Hydrazino nicotinamide,3TMS,isomer #2	C[Si](C)(C)N(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=CC=CN=C1	1956.2	Standard non polar	33892256
Hydrazino nicotinamide,3TMS,isomer #2	C[Si](C)(C)N(NN([Si](C)(C)C)[Si](C)(C)C)C(=O)C1=CC=CN=C1	2237.2	Standard polar	33892256
Hydrazino nicotinamide,3TMS,isomer #3	C[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C	1799.7	Semi standard non polar	33892256
Hydrazino nicotinamide,3TMS,isomer #3	C[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C	1870.2	Standard non polar	33892256
Hydrazino nicotinamide,3TMS,isomer #3	C[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C)[Si](C)(C)C	2164.7	Standard polar	33892256
Hydrazino nicotinamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1960.3	Semi standard non polar	33892256
Hydrazino nicotinamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2006.9	Standard non polar	33892256
Hydrazino nicotinamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2126.8	Standard polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNNC(=O)C1=CC=CN=C1	2060.5	Semi standard non polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNNC(=O)C1=CC=CN=C1	2068.7	Standard non polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNNC(=O)C1=CC=CN=C1	2594.1	Standard polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)NC(=O)C1=CC=CN=C1	2009.8	Semi standard non polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)NC(=O)C1=CC=CN=C1	2090.5	Standard non polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)NC(=O)C1=CC=CN=C1	2892.7	Standard polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NN)C(=O)C1=CC=CN=C1	1940.2	Semi standard non polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NN)C(=O)C1=CC=CN=C1	2028.7	Standard non polar	33892256
Hydrazino nicotinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NN)C(=O)C1=CC=CN=C1	2743.0	Standard polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2334.6	Semi standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2328.3	Standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NNC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2542.7	Standard polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2254.0	Semi standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2270.4	Standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(NC(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2512.6	Standard polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2200.6	Semi standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2255.3	Standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NNN(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2476.9	Standard polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2194.7	Semi standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2246.2	Standard non polar	33892256
Hydrazino nicotinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(N)N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2851.4	Standard polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2574.7	Semi standard non polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2548.0	Standard non polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2558.5	Standard polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CN=C1	2500.3	Semi standard non polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CN=C1	2515.6	Standard non polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CN=C1	2549.8	Standard polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2426.0	Semi standard non polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2443.0	Standard non polar	33892256
Hydrazino nicotinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NN(N(C(=O)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2512.1	Standard polar	33892256
Hydrazino nicotinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2767.5	Semi standard non polar	33892256
Hydrazino nicotinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2732.5	Standard non polar	33892256
Hydrazino nicotinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2523.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrazino nicotinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4900000000-b4ac3f1d0c9eb253d05e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrazino nicotinamide 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 - Hydrazino nicotinamide 10V, Positive-QTOF	splash10-0udi-0900000000-8b065ce43df3312d7619	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrazino nicotinamide 20V, Positive-QTOF	splash10-0pc9-3900000000-db568d655eb63ffeb508	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrazino nicotinamide 40V, Positive-QTOF	splash10-0fc0-9100000000-383188dba7217acea9c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrazino nicotinamide 10V, Negative-QTOF	splash10-0uk9-1900000000-ec5b919d01fe341b724a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrazino nicotinamide 20V, Negative-QTOF	splash10-004i-9000000000-6b53ee7e5bff3e38c0df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrazino nicotinamide 40V, Negative-QTOF	splash10-0006-9000000000-8adf66ce5ddad4aa61ba	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

65792586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66878294

PDB ID

Not Available

ChEBI ID

Not Available

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 Hydrazino nicotinamide (HMDB0253239)

MOL for HMDB0253239 (Hydrazino nicotinamide)

3D MOL for HMDB0253239 (Hydrazino nicotinamide)

3D SDF for HMDB0253239 (Hydrazino nicotinamide)

3D-SDF for HMDB0253239 (Hydrazino nicotinamide)

PDB for HMDB0253239 (Hydrazino nicotinamide)

3D PDB for HMDB0253239 (Hydrazino nicotinamide)

SMILES for HMDB0253239 (Hydrazino nicotinamide)

INCHI for HMDB0253239 (Hydrazino nicotinamide)

Structure for HMDB0253239 (Hydrazino nicotinamide)

3D Structure for HMDB0253239 (Hydrazino nicotinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra