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Showing Compound Roxarsone (FDB011218)

Record Information
Version1.0
Creation date2010-04-08 22:09:31 UTC
Update date2018-05-28 23:29:47 UTC
Primary IDFDB011218
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRoxarsone
DescriptionRoxarsone, also known as 3-nitro or NSC-2101, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Roxarsone is an extremely weak basic (essentially neutral) compound (based on its pKa). Roxarsone is a potentially toxic compound.
CAS Number121-19-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Nitro-1-hydroxybenzene-4-arsonic acidChEBI
3-NitroChEBI
3-Nitro-4-hydroxybenzenearsonic acidChEBI
3-Nitro-4-hydroxyphenylarsonic acidChEBI
4-Hydroxy-3-nitrobenzenearsonic acidChEBI
4-Hydroxy-3-nitrophenylarsonic acidChEBI
NSC-2101ChEBI
Ren-O-salChEBI
RoxarsonChEBI
RoxarsonumChEBI
2-Nitro-1-hydroxybenzene-4-arsonateGenerator
3-Nitro-4-hydroxybenzenearsonateGenerator
3-Nitro-4-hydroxyphenylarsonateGenerator
4-Hydroxy-3-nitrobenzenearsonateGenerator
4-Hydroxy-3-nitrophenylarsonateGenerator
(4-Hydroxy-3-nitrobenzene)arsonic acidHMDB
(4-Hydroxy-3-nitrophenyl)-arsonic acidHMDB
2-Nitrophenol-4-arsonic acidHMDB
3-Nitro-10HMDB
3-Nitro-20HMDB
3-Nitro-50HMDB
3-Nitro-80HMDB
3n4HPaHMDB
4-HYDROXY-3-nitro-benzenearsonIC ACIDHMDB
4-Hydroxy-3-nitrophenyl arsonic acidHMDB
Aklomix-3HMDB
As-(4-hydroxy-3-nitrophenyl)-arsonic acidHMDB
C6H6AsNO6HMDB
Nitro acid 100 per centHMDB
Nitrophenolarsonic acidHMDB
Nitrophenoloarsonic acidHMDB
NSC 2101HMDB
Ren O-salHMDB
RistatHMDB
Roxarsone(usan)HMDB
Roxarsone, ban, inn, usanHMDB
Acid, 3-nitro-4-hydroxyphenylarsonicHMDB
3 Nitro 10HMDB
3 Nitro 4 hydroxyphenylarsonic acidHMDB
3Nitro10HMDB
3N4hpabiospider
4-HYDROXY-3-NITRO-BENZENEARSONIC ACIDbiospider
4-hydroxy-3-nitrophenyl arsonic acidbiospider
Arsonic acid, (4-hydroxy-3-nitrophenyl)-biospider
Arsonic acid, As-(4-hydroxy-3-nitrophenyl)-biospider
Benzenearsonic acid, 4-hydroxy-3-nitro-biospider
Ren o-salbiospider
Roxarsonebiospider
Roxarsone (usp/inn)biospider
Roxarsone [usan:inn:ban]biospider
Roxarsone, BAN, INN, USANdb_source
Predicted Properties
PropertyValueSource
Water Solubility3.86 g/LALOGPS
logP0.17ALOGPS
logP0.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.35 m³·mol⁻¹ChemAxon
Polarizability18.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H6AsNO6
IUPAC name(4-hydroxy-3-nitrophenyl)arsonic acid
InChI IdentifierInChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
InChI KeyXMVJITFPVVRMHC-UHFFFAOYSA-N
Isomeric SMILESOC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O
Average Molecular Weight263.0365
Monoisotopic Molecular Weight262.941108346
Classification
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Pentaorganoarsane
  • C-nitro compound
  • Organic nitro compound
  • Oxygen-containing organoarsenic compound
  • Organic oxoazanium
  • Organic metalloid salt
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organoarsenic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 27.40%; H 2.30%; As 28.48%; N 5.32%; O 36.50%DFC
Melting PointMp 300°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRoxarsone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-1790000000-f715c8649a77c00beb03Spectrum
Predicted GC-MSRoxarsone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-7495000000-960cbe4266d513123513Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-7283a1d879b75c66222fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0090000000-39a3f59584592464e81fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-0490000000-87933a723d1263ada5d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-965c468eb37bebb7ec67Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-06c411aff1d24a3623e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5940000000-d34c64ce51c0e25129a2Spectrum
NMRNot Available
ChemSpider ID4925
ChEMBL IDCHEMBL1321154
KEGG Compound IDNot Available
Pubchem Compound ID5104
Pubchem Substance IDNot Available
ChEBI ID35817
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33205
CRC / DFC (Dictionary of Food Compounds) IDGFP49-M:GFP49-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference