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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:26:03 UTC
Update Date2021-09-26 23:18:21 UTC
HMDB IDHMDB0260294
Secondary Accession NumbersNone
Metabolite Identification
Common NameBis(4-nitrophenyl) hydrogen phosphate
Descriptionbis(4-nitrophenyl) hydrogen phosphate, also known as bis-4-nitrophenyl phosphoric acid, belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions. bis(4-nitrophenyl) hydrogen phosphate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on bis(4-nitrophenyl) hydrogen phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(4-nitrophenyl) hydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(4-nitrophenyl) hydrogen phosphate 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
Bis-4-nitrophenyl phosphateKegg
Bis-4-nitrophenyl phosphoric acidGenerator
Bis(4-nitrophenyl) hydrogen phosphoric acidGenerator
BNPP-4MeSH
BPNPPMeSH
Bis(4-nitrophenyl)phosphate, sodium saltMeSH
Bis(P-nitrophenyl)phosphateMeSH
Bis(para-nitrophenol)phosphateMeSH
Bis(4-nitrophenyl)phosphate, calcium saltMeSH
Bis-P-nitrophenyl phosphateMeSH
Bis(4-nitrophenyl)phosphoric acidGenerator
Bis(4-nitrophenoxy)phosphinateGenerator
Bis(4-nitrophenyl)phosphateMeSH
Chemical FormulaC12H9N2O8P
Average Molecular Weight340.1822
Monoisotopic Molecular Weight340.009651786
IUPAC Namebis(4-nitrophenoxy)phosphinic acid
Traditional Namebis(p-nitrophenyl)phosphate
CAS Registry NumberNot Available
SMILES
OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChI KeyMHSVUSZEHNVFKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentAryl phosphodiesters
Alternative Parents
Substituents
  • Aryl phosphodiester
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Monocyclic benzene moiety
  • Benzenoid
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
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 IDDB07418
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID250
KEGG Compound IDC03779
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]