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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:41 UTC
Update Date2022-03-07 02:53:08 UTC
HMDB IDHMDB0031822
Secondary Accession Numbers
  • HMDB31822
Metabolite Identification
Common NameNitarsone
DescriptionNitarsone, also known as histostat or 4-O2c6h4aso3h2, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on Nitarsone.
Structure
Data?1563862176
Synonyms
ValueSource
(p-Nitrophenyl)arsonic acidChEBI
4-Nitrobenzenearsonic acidChEBI
4-Nitrophenylarsonic acidChEBI
4-O2c6h4AsO3h2ChEBI
HistostatChEBI
NitarsonChEBI
NitarsonumChEBI
p-Nitrobenzenearsonic acidChEBI
p-Nitrophenylarsonic acidChEBI
(p-Nitrophenyl)arsonateGenerator
4-NitrobenzenearsonateGenerator
4-NitrophenylarsonateGenerator
p-NitrobenzenearsonateGenerator
p-NitrophenylarsonateGenerator
(4-Nitrophenyl)-arsonic acidHMDB
4-(Hydroxy(oxido)amino)phenylarsonic acidHMDB
Arsonic acid, 4-nitrophenylHMDB
C6H6AsNO5HMDB
Hep-a-statHMDB
Histostat 50HMDB
Histostat-50HMDB
Nitarsone(usan)HMDB
Nitarsone, inn, usanHMDB
NSC 5085HMDB
p-Nitro-benzenearsonic acidHMDB
p-Nitrobenzenearsonic acid, 8ciHMDB
Nitarsone, monosodium saltHMDB
Nitarsone, disodium saltHMDB
Chemical FormulaC6H6AsNO5
Average Molecular Weight247.0371
Monoisotopic Molecular Weight246.946193724
IUPAC Name(4-nitrophenyl)arsonic acid
Traditional Namehistostat
CAS Registry Number98-72-6
SMILES
O[As](O)(=O)C1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)
InChI KeyFUUFQLXAIUOWML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Pentaorganoarsane
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Oxygen-containing organoarsenic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic metalloid salt
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organoarsenic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point298 - 300 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.83 g/LALOGPS
logP0.06ALOGPS
logP0.88ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.35 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.37 m³·mol⁻¹ChemAxon
Polarizability17.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.432859911
AllCCS[M+H-H2O]+140.832859911
AllCCS[M+NH4]+147.832859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-143.832859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitarsoneO[As](O)(=O)C1=CC=C(C=C1)N(=O)=O3010.0Standard polar33892256
NitarsoneO[As](O)(=O)C1=CC=C(C=C1)N(=O)=O2425.6Standard non polar33892256
NitarsoneO[As](O)(=O)C1=CC=C(C=C1)N(=O)=O1963.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitarsone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2890000000-a3acf3293eae7a0684b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitarsone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitarsone 90V, Negative-QTOFsplash10-0ab9-0900000000-45a948d2717ab2be42952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitarsone 75V, Negative-QTOFsplash10-0ab9-0900000000-263eb9e558df28fec9f52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitarsone 60V, Negative-QTOFsplash10-0ab9-0900000000-6cadf14a24708ad0c1c22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitarsone 45V, Negative-QTOFsplash10-059i-0900000000-1063733419b9b33d41fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitarsone 15V, Negative-QTOFsplash10-000b-0690000000-66b62c233912e541cc3b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nitarsone 30V, Negative-QTOFsplash10-000i-0910000000-7020a4100304636dcc5b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 10V, Positive-QTOFsplash10-0002-0090000000-62891226aa9ca258ede22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 20V, Positive-QTOFsplash10-00dl-0090000000-2d936ca40f0bface17262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 40V, Positive-QTOFsplash10-00kb-1970000000-dfc529b0f93c6dcc8d1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 10V, Negative-QTOFsplash10-000i-0090000000-a16175bbc62ffed663b02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 20V, Negative-QTOFsplash10-0002-0090000000-0cadf4e759362c6d473e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 40V, Negative-QTOFsplash10-000i-1930000000-16f839acf98e7ba631492016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 10V, Positive-QTOFsplash10-0002-0090000000-f19674757ba09d0dcef82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 20V, Positive-QTOFsplash10-0002-0090000000-e6f3ecb68157bd1c3bc12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 40V, Positive-QTOFsplash10-0w29-9200000000-a95e0c2ae27fd12d23bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 10V, Negative-QTOFsplash10-0002-0090000000-29d79b09c2e5f484e5362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 20V, Negative-QTOFsplash10-0002-0090000000-29d79b09c2e5f484e5362021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitarsone 40V, Negative-QTOFsplash10-00di-0940000000-0009cbf993e797ddc5232021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11437
Phenol Explorer Compound IDNot Available
FooDB IDFDB008500
KNApSAcK IDNot Available
Chemspider ID60190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitarsone
METLIN IDNot Available
PubChem Compound66826
PDB IDNot Available
ChEBI ID62629
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .