4-hydroxylamino-2,6-dinitrotoluene-O-glucoside (CHEM042029)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:47:43 UTC
Update Date2016-11-09 01:22:35 UTC
Accession NumberCHEM042029
Identification
Common Name4-hydroxylamino-2,6-dinitrotoluene-O-glucoside
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H17N3O10
Average Molecular Mass375.290 g/mol
Monoisotopic Mass375.091 g/mol
CAS Registry NumberNot Available
IUPAC Name2-(hydroxymethyl)-6-{[(4-methyl-3,5-dinitrophenyl)amino]oxy}oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-{[(4-methyl-3,5-dinitrophenyl)amino]oxy}oxane-3,4,5-triol
SMILESCC1=C(C=C(NOC2OC(CO)C(O)C(O)C2O)C=C1[N+]([O-])=O)[N+]([O-])=O
InChI IdentifierInChI=1S/C13H17N3O10/c1-5-7(15(21)22)2-6(3-8(5)16(23)24)14-26-13-12(20)11(19)10(18)9(4-17)25-13/h2-3,9-14,17-20H,4H2,1H3
InChI KeyYBIKXELGQAEZAC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDinitrotoluenes
Alternative Parents
Substituents
  • Dinitrotoluene
  • Nitrobenzene
  • N-phenylhydroxylamine
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Nitroaromatic compound
  • Monosaccharide
  • Oxane
  • C-nitro compound
  • Secondary alcohol
  • Organic nitro compound
  • N-organohydroxylamine
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Polyol
  • Organic oxoazanium
  • Alcohol
  • Primary alcohol
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility3.72 g/LALOGPS
logP-0.4ALOGPS
logP-0.16ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.15ChemAxon
pKa (Strongest Basic)2.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area197.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.87 m³·mol⁻¹ChemAxon
Polarizability34.11 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0209000000-aa711a83011ad90ce6c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvl-1319000000-a2c3e769ab1a070c0044Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f77-9601000000-5d4a7cef11add8b82e29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-0109000000-a2b9775ba6847eaa9c52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-5739000000-c8dd8a0d320e9f061a06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-73a1ef537a22db47a7b3Spectrum
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 IDHMDB0304182
FooDB IDFDB030505
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 ID45479629
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available