4-hydroxylamino-2,6-dinitrotoluene (CHEM042028)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:47:42 UTC
Update Date2016-11-09 01:22:35 UTC
Accession NumberCHEM042028
Identification
Common Name4-hydroxylamino-2,6-dinitrotoluene
ClassSmall Molecule
DescriptionA member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-HADNTMeSH
Chemical FormulaC7H7N3O5
Average Molecular Mass213.149 g/mol
Monoisotopic Mass213.039 g/mol
CAS Registry NumberNot Available
IUPAC NameN-(4-methyl-3,5-dinitrophenyl)hydroxylamine
Traditional Name4-hadnt
SMILESCC1=C(C=C(NO)C=C1[N+]([O-])=O)[N+]([O-])=O
InChI IdentifierInChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3
InChI KeyHTTDEAQRSCMCQS-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
  • Arylhydroxamate
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • N-organohydroxylamine
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic zwitterion
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.36 g/LALOGPS
logP1.42ALOGPS
logP1.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)2.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area118.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.73 m³·mol⁻¹ChemAxon
Polarizability18.09 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, Positivesplash10-03di-0090000000-7189c52d433142de34bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0950000000-8343b59a27c649fa10aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-4900000000-468e141092d1dc7d4bb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-78581c1502b4c7d726d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-26b6dd8a3eeedf34c056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2090000000-baaaab1dec645c083b87Spectrum
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 IDHMDB0304181
FooDB IDFDB030503
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-10457
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4524947
ChEBI ID20408
PubChem Compound ID5375469
Kegg Compound IDC16392
YMDB IDNot Available
ECMDB IDM2MDB004660
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available