Record Information
Version1.0
Creation Date2016-06-03 12:30:10 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044712
Identification
Common Name3-amino-4-hydroxy-5-nitrobenzenesulphonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
3-Amino-4-hydroxy-5-nitrobenzene-1-sulfonateGenerator
3-Amino-4-hydroxy-5-nitrobenzene-1-sulphonateGenerator
3-Amino-4-hydroxy-5-nitrobenzene-1-sulphonic acidGenerator
Chemical FormulaC6H6N2O6S
Average Molecular Mass234.180 g/mol
Monoisotopic Mass233.995 g/mol
CAS Registry Number96-93-5
IUPAC Name3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid
Traditional Name3-amino-4-hydroxy-5-nitrobenzenesulfonic acid
SMILESNC1=C(O)C(=CC(=C1)S(O)(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)
InChI KeyRHPXYZMDLOJTFF-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Benzenesulfonate
  • Nitrophenol
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Nitrobenzene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aminophenol
  • O-aminophenol
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Organosulfonic acid
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Primary amine
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.67 g/LALOGPS
logP-1.1ALOGPS
logP-0.27ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-4.2ChemAxon
pKa (Strongest Basic)1.56ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area146.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.69 m³·mol⁻¹ChemAxon
Polarizability18.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-6a922366a085d3b95a79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-0890000000-614a35e29a41f587a240Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-1900000000-e6f43a3849fa1ffb1bf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1090000000-40ed0f6c34852cc6343dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-4490000000-dbcb918daa77293930d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-3cb696061b26df9c3aacSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3844407
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available