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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 03:29:56 UTC

Update Date

2021-09-26 22:59:37 UTC

HMDB ID

HMDB0249018

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzohydrazide

Description

benzohydrazide, also known as C6H5-CO-NH-NH2, belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. benzohydrazide is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzohydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzohydrazide 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
Benzhydrazide	ChEBI
Benzoic acid, hydrazide	ChEBI
Benzoic hydrazide	ChEBI
Benzoylhydrazine	ChEBI
C6H5-CO-NH-NH2	ChEBI
Benzoate, hydrazide	Generator

Chemical Formula

C₇H₈N₂O

Average Molecular Weight

136.154

Monoisotopic Molecular Weight

136.063662886

IUPAC Name

benzenecarbohydrazonic acid

Traditional Name

benzenecarbohydrazonic acid

CAS Registry Number

Not Available

SMILES

NN=C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)

InChI Key

WARCRYXKINZHGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Benzoyl
Carboxylic acid hydrazide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbohydrazide (CHEBI:38454 )

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	1.02	ALOGPS
logP	1.35	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	3.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.14 m³·mol⁻¹	ChemAxon
Polarizability	13.96 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]+	126.273	30932474
DeepCCS	[M-H]-	123.144	30932474
DeepCCS	[M-2H]-	160.097	30932474
DeepCCS	[M+Na]+	135.318	30932474
AllCCS	[M+H]+	133.4	32859911
AllCCS	[M+H-H2O]+	129.0	32859911
AllCCS	[M+NH4]+	137.5	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	126.6	32859911
AllCCS	[M+Na-2H]-	128.6	32859911
AllCCS	[M+HCOO]-	130.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzohydrazide	NN=C(O)C1=CC=CC=C1	2241.2	Standard polar	33892256
Benzohydrazide	NN=C(O)C1=CC=CC=C1	1479.5	Standard non polar	33892256
Benzohydrazide	NN=C(O)C1=CC=CC=C1	1575.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzohydrazide,2TMS,isomer #1	C[Si](C)(C)NN=C(O[Si](C)(C)C)C1=CC=CC=C1	1609.3	Semi standard non polar	33892256
Benzohydrazide,2TMS,isomer #1	C[Si](C)(C)NN=C(O[Si](C)(C)C)C1=CC=CC=C1	1687.0	Standard non polar	33892256
Benzohydrazide,2TMS,isomer #1	C[Si](C)(C)NN=C(O[Si](C)(C)C)C1=CC=CC=C1	1956.1	Standard polar	33892256
Benzohydrazide,2TMS,isomer #2	C[Si](C)(C)N(N=C(O)C1=CC=CC=C1)[Si](C)(C)C	1735.1	Semi standard non polar	33892256
Benzohydrazide,2TMS,isomer #2	C[Si](C)(C)N(N=C(O)C1=CC=CC=C1)[Si](C)(C)C	1724.5	Standard non polar	33892256
Benzohydrazide,2TMS,isomer #2	C[Si](C)(C)N(N=C(O)C1=CC=CC=C1)[Si](C)(C)C	2028.4	Standard polar	33892256
Benzohydrazide,3TMS,isomer #1	C[Si](C)(C)OC(=NN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	1673.4	Semi standard non polar	33892256
Benzohydrazide,3TMS,isomer #1	C[Si](C)(C)OC(=NN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	1740.4	Standard non polar	33892256
Benzohydrazide,3TMS,isomer #1	C[Si](C)(C)OC(=NN([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	1954.8	Standard polar	33892256
Benzohydrazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2018.5	Semi standard non polar	33892256
Benzohydrazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2085.0	Standard non polar	33892256
Benzohydrazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NN=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2156.3	Standard polar	33892256
Benzohydrazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N=C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2073.4	Semi standard non polar	33892256
Benzohydrazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N=C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2140.1	Standard non polar	33892256
Benzohydrazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N=C(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2182.7	Standard polar	33892256
Benzohydrazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2281.3	Semi standard non polar	33892256
Benzohydrazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2348.0	Standard non polar	33892256
Benzohydrazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2255.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzohydrazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-19a820c8b0b199cfba91	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzohydrazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzohydrazide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzohydrazide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzohydrazide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzohydrazide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Benzohydrazide 10V, Positive-QTOF	splash10-000i-0900000000-d0cc54e38bc5ed0a08ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 20V, Positive-QTOF	splash10-0a4r-0900000000-108ff6e5f4b4bf97fd8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 40V, Positive-QTOF	splash10-0ldi-9400000000-f6627df089d67c5be25c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 10V, Negative-QTOF	splash10-000i-0900000000-ae7d80216e211c82a909	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 20V, Negative-QTOF	splash10-052r-3900000000-9a8cd803d2238f0eb4ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 40V, Negative-QTOF	splash10-056r-9100000000-cd2f14f6447a10d88154	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 10V, Positive-QTOF	splash10-0a4r-0900000000-40fe2111301df617af43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 20V, Positive-QTOF	splash10-00or-9500000000-ba5cefb2af0c1faf3c46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 40V, Positive-QTOF	splash10-004i-9000000000-3db28b0c94e22f44717b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 10V, Negative-QTOF	splash10-002r-8900000000-f0aa236626b72787f3ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 20V, Negative-QTOF	splash10-004i-9100000000-ade0b3b845ddc5c7cbd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzohydrazide 40V, Negative-QTOF	splash10-056r-9000000000-358389b19931bff7890d	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	¹H NMR Spectrum (1D, 200 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, 300 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	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	¹H NMR Spectrum (1D, 500 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, 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	¹³C NMR Spectrum (1D, 700 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, 800 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, 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11955

PDB ID

Not Available

ChEBI ID

38454

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 Benzohydrazide (HMDB0249018)

MOL for HMDB0249018 (Benzohydrazide)

3D MOL for HMDB0249018 (Benzohydrazide)

3D SDF for HMDB0249018 (Benzohydrazide)

3D-SDF for HMDB0249018 (Benzohydrazide)

PDB for HMDB0249018 (Benzohydrazide)

3D PDB for HMDB0249018 (Benzohydrazide)

SMILES for HMDB0249018 (Benzohydrazide)

INCHI for HMDB0249018 (Benzohydrazide)

Structure for HMDB0249018 (Benzohydrazide)

3D Structure for HMDB0249018 (Benzohydrazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra