Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:53:27 UTC
Update Date2021-09-26 23:12:05 UTC
HMDB IDHMDB0256439
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenylhydrazine
DescriptionPhenylhydrazine, also known as hydrazinobenzene or phenyldiazane, belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Phenylhydrazine has been detected, but not quantified in, sweet bays (Laurus nobilis). This could make phenylhydrazine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Phenylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenylhydrazine 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
Thumb
Synonyms
ValueSource
1-PHENYLHYDRAZINEChEBI
HydrazinobenzeneChEBI
HydrazobenzeneChEBI
MonophenylhydrazineChEBI
PhenyldiazaneChEBI
PhenylhydrazinChEBI
PHNHNH2ChEBI
PhenylhydrazideMeSH
Phenylhydrazine hydrochlorideMeSH
Phenylhydrazine monohydrochlorideMeSH
Phenylhydrazine monosulfateMeSH
Chemical FormulaC6H8N2
Average Molecular Weight108.1411
Monoisotopic Molecular Weight108.068748266
IUPAC Namephenylhydrazine
Traditional Namephenylhydrazine
CAS Registry NumberNot Available
SMILES
NNC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
InChI KeyHKOOXMFOFWEVGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Hydrazine derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(0.95) g/LALOGPS
logP10(1.36) g/LChemAxon
logS10(-0.22) g/LALOGPS
pKa (Strongest Basic)5.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.76 m³·mol⁻¹ChemAxon
Polarizability11.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhenylhydrazineNNC1=CC=CC=C11951.5Standard polar33892256
PhenylhydrazineNNC1=CC=CC=C11128.6Standard non polar33892256
PhenylhydrazineNNC1=CC=CC=C11209.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CC=C11420.5Semi standard non polar33892256
Phenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CC=C11266.8Standard non polar33892256
Phenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CC=C11669.3Standard polar33892256
Phenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CC=C11330.4Semi standard non polar33892256
Phenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CC=C11377.0Standard non polar33892256
Phenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CC=C11772.8Standard polar33892256
Phenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CC=C1)[Si](C)(C)C1508.1Semi standard non polar33892256
Phenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CC=C1)[Si](C)(C)C1451.7Standard non polar33892256
Phenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CC=C1)[Si](C)(C)C1660.3Standard polar33892256
Phenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CC=C1)[Si](C)(C)C1461.7Semi standard non polar33892256
Phenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CC=C1)[Si](C)(C)C1401.4Standard non polar33892256
Phenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CC=C1)[Si](C)(C)C1518.3Standard polar33892256
Phenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1494.2Semi standard non polar33892256
Phenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1520.6Standard non polar33892256
Phenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C1553.3Standard polar33892256
Phenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CC=C11618.4Semi standard non polar33892256
Phenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CC=C11489.5Standard non polar33892256
Phenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CC=C11841.1Standard polar33892256
Phenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CC=C11517.9Semi standard non polar33892256
Phenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CC=C11567.3Standard non polar33892256
Phenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CC=C11920.9Standard polar33892256
Phenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1852.2Semi standard non polar33892256
Phenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1846.2Standard non polar33892256
Phenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1909.2Standard polar33892256
Phenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1855.1Semi standard non polar33892256
Phenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1834.4Standard non polar33892256
Phenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1832.5Standard polar33892256
Phenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2118.0Semi standard non polar33892256
Phenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2105.2Standard non polar33892256
Phenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1938.5Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005892
KNApSAcK IDNot Available
Chemspider ID7235
KEGG Compound IDC02304
BioCyc IDPHENYLHYDRAZINE
BiGG IDNot Available
Wikipedia LinkPhenylhydrazine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27924
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]

Enzymes

General function:
Involved in ATP binding
Specific function:
Binds heme and porphyrins and functions in their ATP- dependent uptake into the mitochondria. Plays a crucial role in heme synthesis
Gene Name:
ABCB6
Uniprot ID:
Q9NP58
Molecular weight:
93884.7