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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:33:49 UTC

Update Date

2021-09-26 22:59:41 UTC

HMDB ID

HMDB0249078

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzylhydrazine

Description

benzylhydrazine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on benzylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzylhydrazine 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

Value	Source
Benzylhydrazine monohydrochloride	MeSH
Benzylhydrazine dihydrochloride	MeSH

Chemical Formula

C₇H₁₀N₂

Average Molecular Weight

122.1677

Monoisotopic Molecular Weight

122.08439833

IUPAC Name

benzylhydrazine

Traditional Name

benzylhydrazine

CAS Registry Number

Not Available

SMILES

NNCC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2

InChI Key

NHOWLEZFTHYCTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Alkylhydrazine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Hydrazine derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.81	ALOGPS
logP	0.91	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Basic)	5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.51 m³·mol⁻¹	ChemAxon
Polarizability	13.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	124.083	30932474
DeepCCS	[M-H]-	121.436	30932474
DeepCCS	[M-2H]-	157.897	30932474
DeepCCS	[M+Na]+	132.647	30932474
AllCCS	[M+H]+	126.7	32859911
AllCCS	[M+H-H2O]+	121.9	32859911
AllCCS	[M+NH4]+	131.1	32859911
AllCCS	[M+Na]+	132.4	32859911
AllCCS	[M-H]-	126.0	32859911
AllCCS	[M+Na-2H]-	128.1	32859911
AllCCS	[M+HCOO]-	130.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzylhydrazine	NNCC1=CC=CC=C1	1785.0	Standard polar	33892256
Benzylhydrazine	NNCC1=CC=CC=C1	1208.4	Standard non polar	33892256
Benzylhydrazine	NNCC1=CC=CC=C1	1215.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNCC1=CC=CC=C1	1367.9	Semi standard non polar	33892256
Benzylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNCC1=CC=CC=C1	1335.6	Standard non polar	33892256
Benzylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNCC1=CC=CC=C1	1741.1	Standard polar	33892256
Benzylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)CC1=CC=CC=C1	1365.5	Semi standard non polar	33892256
Benzylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)CC1=CC=CC=C1	1422.3	Standard non polar	33892256
Benzylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)CC1=CC=CC=C1	2002.6	Standard polar	33892256
Benzylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NCC1=CC=CC=C1)[Si](C)(C)C	1549.4	Semi standard non polar	33892256
Benzylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NCC1=CC=CC=C1)[Si](C)(C)C	1542.3	Standard non polar	33892256
Benzylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NCC1=CC=CC=C1)[Si](C)(C)C	1751.4	Standard polar	33892256
Benzylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(CC1=CC=CC=C1)[Si](C)(C)C	1527.3	Semi standard non polar	33892256
Benzylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(CC1=CC=CC=C1)[Si](C)(C)C	1469.8	Standard non polar	33892256
Benzylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(CC1=CC=CC=C1)[Si](C)(C)C	1668.6	Standard polar	33892256
Benzylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1715.6	Semi standard non polar	33892256
Benzylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1636.6	Standard non polar	33892256
Benzylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	1674.1	Standard polar	33892256
Benzylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNCC1=CC=CC=C1	1595.0	Semi standard non polar	33892256
Benzylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNCC1=CC=CC=C1	1572.4	Standard non polar	33892256
Benzylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNCC1=CC=CC=C1	1861.3	Standard polar	33892256
Benzylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)CC1=CC=CC=C1	1591.7	Semi standard non polar	33892256
Benzylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)CC1=CC=CC=C1	1646.0	Standard non polar	33892256
Benzylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)CC1=CC=CC=C1	2109.8	Standard polar	33892256
Benzylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1930.4	Semi standard non polar	33892256
Benzylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1962.1	Standard non polar	33892256
Benzylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1970.5	Standard polar	33892256
Benzylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1938.1	Semi standard non polar	33892256
Benzylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1898.6	Standard non polar	33892256
Benzylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1951.8	Standard polar	33892256
Benzylhydrazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2327.5	Semi standard non polar	33892256
Benzylhydrazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2218.9	Standard non polar	33892256
Benzylhydrazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2037.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylhydrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-2280caf1fd7ae5eaea6e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylhydrazine 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 - Benzylhydrazine 10V, Positive-QTOF	splash10-00di-2900000000-7a0e96721be73c028f71	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 20V, Positive-QTOF	splash10-0006-9200000000-90559b8be993fce15bcf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 40V, Positive-QTOF	splash10-052f-9200000000-5f10899445386694585d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 10V, Negative-QTOF	splash10-00di-1900000000-9a5c2622066fbf11867d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 20V, Negative-QTOF	splash10-00di-3900000000-226c8e811fec7dc1cf9e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 40V, Negative-QTOF	splash10-004i-9200000000-18a6720819cc2529ffef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 10V, Positive-QTOF	splash10-0006-9100000000-ac3de2953bdb8c7aa73d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 20V, Positive-QTOF	splash10-052f-9600000000-79cb42d64513e6593bd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 40V, Positive-QTOF	splash10-0006-9000000000-cc4ddc632d158a511083	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 10V, Negative-QTOF	splash10-00di-0900000000-f917b7eaee02fed474b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 20V, Negative-QTOF	splash10-0006-9400000000-def310f40451d7dce486	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylhydrazine 40V, Negative-QTOF	splash10-016r-7900000000-03041e97583ad4f6c831	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 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	¹³C NMR Spectrum (1D, 900 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

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

10684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11157

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 Benzylhydrazine (HMDB0249078)

MOL for HMDB0249078 (Benzylhydrazine)

3D MOL for HMDB0249078 (Benzylhydrazine)

3D SDF for HMDB0249078 (Benzylhydrazine)

3D-SDF for HMDB0249078 (Benzylhydrazine)

PDB for HMDB0249078 (Benzylhydrazine)

3D PDB for HMDB0249078 (Benzylhydrazine)

SMILES for HMDB0249078 (Benzylhydrazine)

INCHI for HMDB0249078 (Benzylhydrazine)

Structure for HMDB0249078 (Benzylhydrazine)

3D Structure for HMDB0249078 (Benzylhydrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra