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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:27 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245457
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dinitro-1-naphthol
Description2,4-Dinitro-1-naphthol, also known as martius yellow or acid yellow 24, belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. Based on a literature review a small amount of articles have been published on 2,4-Dinitro-1-naphthol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dinitro-1-naphthol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dinitro-1-naphthol 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
2,4-Dinitro-1-hydroxynaphthaleneChEBI
2,4-Dinitro-alpha-naphtholChEBI
2,4-DinitronaphthalenolChEBI
Acid yellow 24ChEBI
C.I. 10315ChEBI
Golden yellowChEBI
Manchester yellowChEBI
Martius yellowChEBI
Naphthol yellowChEBI
Naphthylene yellowChEBI
Saffron yellowChEBI
2,4-Dinitro-a-naphtholGenerator
2,4-Dinitro-α-naphtholGenerator
2,5-Dinitro-1-naphthalenolHMDB
Chemical FormulaC10H6N2O5
Average Molecular Weight234.167
Monoisotopic Molecular Weight234.027671301
IUPAC Name2,4-dinitronaphthalen-1-ol
Traditional Namegolden yellow
CAS Registry NumberNot Available
SMILES
OC1=C(C=C(C2=CC=CC=C12)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H
InChI KeyFFRBMBIXVSCUFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNitronaphthalenes
Direct ParentNitronaphthalenes
Alternative Parents
Substituents
  • 1-nitronaphthalene
  • 2-nitronaphthalene
  • 1-naphthol
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0190000000-1958b671f182328810192021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID11309
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMartius_yellow
METLIN IDNot Available
PubChem Compound11802
PDB IDNot Available
ChEBI ID67128
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 ]