Dinoseb acetate (CHEM008022)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:35:55 UTC
Update Date2016-11-09 01:13:42 UTC
Accession NumberCHEM008022
Identification
Common NameDinoseb acetate
ClassSmall Molecule
DescriptionPostemergence herbicid
Contaminant Sources
  • FooDB Chemicals
  • My Exposome Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dinoseb acetic acidGenerator
2,4-Dinitro-6-S-butylfenylester kyseliny octoveHMDB
2,4-Dinitro-6-sek.butyl-phenylacetatHMDB
2-(1-Methylpropyl)-4,6-dinitrophenyl acetateHMDB
2-(2-Hydroxy-3,5-dinitrophenyl)butane acetateHMDB
2-Sec-butyl-4,6-dinitrophenol acetate (ester)HMDB
2-Sec-butyl-4,6-dinitrophenyl acetateHMDB
2-Sec-butyl-4,6-dinitrophenylacetateHMDB
2-Sek.Butyl-4,6-dinitrofenylester kyseliny octoveHMDB
4,6-Dinitro-2-S-butylphenyl acetateHMDB
6-Sec-butyl-2,4-dinitrophenylacetateHMDB
Acetic acid, (2,4-dinitro-6-S-butylphenyl) esterHMDB
Acetic acid, (4,6-dinitro-2-S-butylphenyl) esterHMDB
Acetic acid, 2-(sec-butyl)-4,6-dinitrophenyl esterHMDB
beta-(2-Hydroxy-3,5-dinitrophenyl)butane acetateHMDB
Dinoseb acetate, ansi, bsi, iso, wssaHMDB
Dinoseb-acetateHMDB
Dinosebe acetateHMDB
DNBPA, jmafHMDB
O-Acetyl-2-sec-butyl-4,6-dinitrophenolHMDB
Phenol, 2-(1-methylpropyl)-4,6-dinitro-, acetateHMDB
Phenol, 2-(1-methylpropyl)-4,6-dinitro-, acetate (ester)HMDB
Phenol, 2-sec-butyl-4,6-dinitro-, acetateHMDB
Phenol, 2-sec-butyl-4,6-dinitro-, acetate (ester)HMDB
Phenol, 2-sec-butyl-4,6-dinitro-, acetate (ester) (8ci)HMDB
AretitHMDB
Chemical FormulaC12H14N2O6
Average Molecular Mass282.249 g/mol
Monoisotopic Mass282.085 g/mol
CAS Registry Number2813-95-8
IUPAC Name2-(butan-2-yl)-4,6-dinitrophenyl acetate
Traditional Namedinoseb acetate
SMILESCCC(C)C1=C(OC(C)=O)C(=CC(=C1)N(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
InChI KeyRDJTWDKSYLLHRW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Nitrobenzene
  • Phenylpropane
  • Phenoxy compound
  • Nitroaromatic compound
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • C-nitro compound
  • Organic nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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 Solubility0.011 g/LALOGPS
logP2.95ALOGPS
logP3.15ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area117.94 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.63 m³·mol⁻¹ChemAxon
Polarizability26.38 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-3190000000-b098545c3ff4adc005b2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-a228d2dad11ecafa9cdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0090000000-1d3386e561f426b64a17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9060000000-ed3498127e8573322d17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-5951be86c97941995a38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1090000000-05f818ceadd5e6e0adbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9040000000-9c748b9a0fe902933d08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-4750e3a05dba7e0bc074Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1090000000-53ae5e236e6d9f6d9b98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-9520000000-3c31f439cb4b56e11849Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-30a104bc02aa11a3034dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-0090000000-d439c5d1a5828199815eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4920000000-f9836c8e31cb3023a885Spectrum
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 IDHMDB0032560
FooDB IDFDB010492
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID16798
ChEBI IDNot Available
PubChem Compound ID17776
Kegg Compound IDC19119
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.