Hydroperoxide, 1,1,3,3-tetramethylbutyl (CHEM012891)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:03:50 UTC
Update Date2026-04-17 17:50:36 UTC
Accession NumberCHEM012891
Identification
Common NameHydroperoxide, 1,1,3,3-tetramethylbutyl
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ethyl (2E)-2-[2-(4-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3-{5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]quinazolin-2-yl}propanoic acidGenerator
Chemical FormulaC20H14N6O6S
Average Molecular Mass466.430 g/mol
Monoisotopic Mass466.070 g/mol
CAS Registry Number5809-08-5
IUPAC Nameethyl (2E)-2-[2-(4-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3-{5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]quinazolin-2-yl}propanoate
Traditional Nameethyl (2E)-2-[2-(4-nitrophenyl)hydrazin-1-ylidene]-3-oxo-3-{5-oxo-[1,3,4]thiadiazolo[3,2-a]quinazolin-2-yl}propanoate
SMILESCCOC(=O)C(=N\NC1=CC=C(C=C1)N(=O)=O)\C(=O)C1=NN2C(S1)=NC(=O)C1=CC=CC=C21
InChI IdentifierInChI=1S/C20H14N6O6S/c1-2-32-19(29)15(23-22-11-7-9-12(10-8-11)26(30)31)16(27)18-24-25-14-6-4-3-5-13(14)17(28)21-20(25)33-18/h3-10,22H,2H2,1H3/b23-15+
InChI KeyKBAQMIYTOZVRBC-HZHRSRAPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Nitrobenzene
  • Nitroaromatic compound
  • Phenylhydrazine
  • Aryl ketone
  • Beta-keto acid
  • Fatty acid ester
  • Pyrimidone
  • Monocyclic benzene moiety
  • Keto acid
  • Pyrimidine
  • Benzenoid
  • Fatty acyl
  • Vinylogous amide
  • Thiadiazole
  • Heteroaromatic compound
  • Azole
  • Organic nitro compound
  • Carboxylic acid ester
  • C-nitro compound
  • Ketone
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Hydrazone
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.016 g/LALOGPS
logP3.45ALOGPS
logP5.05ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area158.61 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity130.05 m³·mol⁻¹ChemAxon
Polarizability44.56 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0000900000-961a803eb4ddb537022aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xs-2112900000-0fa4302ff0a5df0d540aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0it9-0911100000-febce5b5be127780a28bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-11b7ff293c7ab539f11cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1192100000-90a2a87e39838ef028a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsj-2930000000-0d92dab3a37a2ecfe878Spectrum
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 ID5336994
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available