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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:20:25 UTC

Update Date

2021-09-26 23:05:02 UTC

HMDB ID

HMDB0252451

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Formylhydrazine

Description

Formylhydrazine belongs to the class of organic compounds known as carboxylic acid hydrazides. These are carboxylic acid derivatives containing a carbonyl group in which the carbon is directly linked to a hydrazide group (N-N). Based on a literature review a small amount of articles have been published on Formylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Formylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Formylhydrazine 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 NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

CH₄N₂O

Average Molecular Weight

60.056

Monoisotopic Molecular Weight

60.032362757

IUPAC Name

formohydrazide

Traditional Name

N-formylhydrazine

CAS Registry Number

Not Available

SMILES

NNC=O

InChI Identifier

InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)

InChI Key

XZBIXDPGRMLSTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid hydrazides. These are carboxylic acid derivatives containing a carbonyl group in which the carbon is directly linked to a hydrazide group (N-N).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid hydrazides

Alternative Parents

Substituents

Carboxylic acid hydrazide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	0.85	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.46 m³·mol⁻¹	ChemAxon
Polarizability	5.17 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]+	115.235	30932474
DeepCCS	[M-H]-	113.423	30932474
DeepCCS	[M-2H]-	148.694	30932474
DeepCCS	[M+Na]+	122.258	30932474
AllCCS	[M+H]+	123.5	32859911
AllCCS	[M+H-H2O]+	119.0	32859911
AllCCS	[M+NH4]+	127.6	32859911
AllCCS	[M+Na]+	128.8	32859911
AllCCS	[M-H]-	136.2	32859911
AllCCS	[M+Na-2H]-	143.1	32859911
AllCCS	[M+HCOO]-	150.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formylhydrazine	NNC=O	1713.3	Standard polar	33892256
Formylhydrazine	NNC=O	872.9	Standard non polar	33892256
Formylhydrazine	NNC=O	865.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNC=O	1111.1	Semi standard non polar	33892256
Formylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNC=O	1049.4	Standard non polar	33892256
Formylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNC=O	1610.2	Standard polar	33892256
Formylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)C=O	965.4	Semi standard non polar	33892256
Formylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)C=O	1084.1	Standard non polar	33892256
Formylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)C=O	1839.0	Standard polar	33892256
Formylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NC=O)[Si](C)(C)C	1198.6	Semi standard non polar	33892256
Formylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NC=O)[Si](C)(C)C	1102.5	Standard non polar	33892256
Formylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NC=O)[Si](C)(C)C	1393.0	Standard polar	33892256
Formylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(C=O)[Si](C)(C)C	1098.8	Semi standard non polar	33892256
Formylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(C=O)[Si](C)(C)C	1136.3	Standard non polar	33892256
Formylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(C=O)[Si](C)(C)C	1247.1	Standard polar	33892256
Formylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(C=O)N([Si](C)(C)C)[Si](C)(C)C	1286.9	Semi standard non polar	33892256
Formylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(C=O)N([Si](C)(C)C)[Si](C)(C)C	1193.2	Standard non polar	33892256
Formylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(C=O)N([Si](C)(C)C)[Si](C)(C)C	1241.9	Standard polar	33892256
Formylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC=O	1356.3	Semi standard non polar	33892256
Formylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC=O	1230.6	Standard non polar	33892256
Formylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC=O	1725.9	Standard polar	33892256
Formylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C=O	1162.1	Semi standard non polar	33892256
Formylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C=O	1281.4	Standard non polar	33892256
Formylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C=O	1906.8	Standard polar	33892256
Formylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC=O)[Si](C)(C)C(C)(C)C	1637.5	Semi standard non polar	33892256
Formylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC=O)[Si](C)(C)C(C)(C)C	1529.8	Standard non polar	33892256
Formylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC=O)[Si](C)(C)C(C)(C)C	1539.5	Standard polar	33892256
Formylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C=O)[Si](C)(C)C(C)(C)C	1515.2	Semi standard non polar	33892256
Formylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C=O)[Si](C)(C)C(C)(C)C	1535.5	Standard non polar	33892256
Formylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C=O)[Si](C)(C)C(C)(C)C	1494.9	Standard polar	33892256
Formylhydrazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1840.4	Semi standard non polar	33892256
Formylhydrazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1851.4	Standard non polar	33892256
Formylhydrazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1616.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Formylhydrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9000000000-95a82e8f388dfd0b0c40	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formylhydrazine 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 - Formylhydrazine 10V, Positive-QTOF	splash10-03di-9000000000-f41588cfa7dbc75cd1d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylhydrazine 20V, Positive-QTOF	splash10-03di-9000000000-417e2d2cf3f8330cc472	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylhydrazine 40V, Positive-QTOF	splash10-0006-9000000000-34ed77ad15ccec79867b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylhydrazine 10V, Negative-QTOF	splash10-0a4i-9000000000-b243bf4567511ffd7d74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylhydrazine 20V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formylhydrazine 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

11728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Formylhydrazine

METLIN ID

Not Available

PubChem Compound

12229

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 Formylhydrazine (HMDB0252451)

MOL for HMDB0252451 (Formylhydrazine)

3D MOL for HMDB0252451 (Formylhydrazine)

3D SDF for HMDB0252451 (Formylhydrazine)

3D-SDF for HMDB0252451 (Formylhydrazine)

PDB for HMDB0252451 (Formylhydrazine)

3D PDB for HMDB0252451 (Formylhydrazine)

SMILES for HMDB0252451 (Formylhydrazine)

INCHI for HMDB0252451 (Formylhydrazine)

Structure for HMDB0252451 (Formylhydrazine)

3D Structure for HMDB0252451 (Formylhydrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra