Hmdb loader
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:36:12 UTC
Update Date2021-09-26 22:58:33 UTC
HMDB IDHMDB0248326
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminonitropyrene
DescriptionAminonitropyrene belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Based on a literature review a small amount of articles have been published on Aminonitropyrene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminonitropyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminonitropyrene 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
SynonymsNot Available
Chemical FormulaC16H10N2O2
Average Molecular Weight262.268
Monoisotopic Molecular Weight262.07422757
IUPAC Name1-nitropyren-2-amine
Traditional Name1-nitropyren-2-amine
CAS Registry NumberNot Available
SMILES
NC1=C(C2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C16H10N2O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(19)20/h1-8H,17H2
InChI KeyMKRMWLCRHKWLFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassNot Available
Direct ParentPyrenes
Alternative Parents
Substituents
  • Pyrene
  • Phenanthrene
  • 1-nitronaphthalene
  • 2-nitronaphthalene
  • Naphthalene
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Primary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organic salt
  • Organic cation
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
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 - Aminonitropyrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0090000000-e454d247898c3d9d60de2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminonitropyrene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID67175690
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54077434
PDB IDNot Available
ChEBI IDNot Available
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 ]