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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:29 UTC
Update Date2019-01-11 19:44:53 UTC
HMDB IDHMDB0032559
Secondary Accession Numbers
  • HMDB32559
Metabolite Identification
Common Name(±)-2-(1-Methylpropyl)-4,6-dinitrophenol
DescriptionAcaricide and weed kille
Structure
Data?1547235893
Synonyms
ValueSource
2,4-dinitro-6-(1-Methylpropyl)phenolKegg
2,4-dinitro-6-(1-Methyl-propyl)phenolHMDB
2,4-dinitro-6-Sec-butylphenolHMDB
2-(1-Methylpropyl)-4,6-dinitro-phenolHMDB
2-(1-Methylpropyl)-4,6-dinitrophenolHMDB
2-Sec-butyl-4,6-dinitro-phenolHMDB
2-Sec-butyl-4,6-dinitrophenolHMDB
2-[1-Methylpropyl]-4,6-dinitrophenolHMDB
4,6-dinitro-2-(1-Methyl-N-propyl)phenolHMDB
4,6-dinitro-2-(1-Methyl-propyl)phenolHMDB
4,6-dinitro-2-Sec-butylphenolHMDB
4,6-dinitro-O-Sec-butylphenolHMDB
6-Sec-butyl-2,4-dinitrophenolHMDB
AatoxHMDB
BasaniteHMDB
BlaartoxHMDB
ButapheneHMDB
CaldonHMDB
DesicoilHMDB
DibutoxHMDB
DinitrallHMDB
DinitraxHMDB
dinitro-3HMDB
dinitro-O-Sec-butylphenolHMDB
dinitro-ortho-Sec-butyl phenolHMDB
DinosebHMDB
HivertoxHMDB
KilosebHMDB
Nitropone cHMDB
Premerge 3HMDB
SparicHMDB
SpurgeHMDB
SubitexHMDB
TubotoxHMDB
ViruzonaHMDB
DNBPMeSH
DinitrobutylphenolMeSH
Dinoseb triethanolamine saltMeSH
Dinoseb ammonium saltMeSH
Dinoseb ethanolamine saltMeSH
Dinoseb sodium saltMeSH
Chemical FormulaC10H12N2O5
Average Molecular Weight240.2127
Monoisotopic Molecular Weight240.074621504
IUPAC Name2-(butan-2-yl)-4,6-dinitrophenol
Traditional Namecaldon
CAS Registry Number88-85-7
SMILES
CCC(C)C1=C(O)C(=CC(=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
InChI KeyOWZPCEFYPSAJFR-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentDinitrophenols
Alternative Parents
Substituents
  • Dinitrophenol
  • Nitrobenzene
  • Phenylpropane
  • Nitroaromatic compound
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point40 - 41 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.052 mg/mL at 25 °CNot Available
LogP3.56Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.37ALOGPS
logP3.24ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.57ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.87 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.48 m³·mol⁻¹ChemAxon
Polarizability22.23 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-3960000000-6b0becf4bf020989735bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3190000000-ac131bf9774102ce34a7JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0950000000-8f610c6ca6ff1d22298bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0090000000-bf0cfd1a0d7f228201deJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0090000000-161687259dcb3966cc81JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0390000000-f9f4bfde78b8e758cdf3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0920000000-a1e67bb6c4fc57c2fe87JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0910000000-292c58128b537d67030aJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001l-0900000000-f8e4148fc9e904fa2e4eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0090000000-bd2d9f56110eb56973caJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0090000000-f4f033395fc8dbb10fdbJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-0390000000-515e5f3c61db958b4d4aJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0920000000-34b27038238796b1d5bdJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0910000000-2836c5f124a3a59d29caJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-48d5607e19bf1383d4acJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0930000000-ef4db394090021305f40JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-000i-0390000000-04c9322e1446c50343a1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-a1bfcc878714c1626483JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-0090000000-88ab2abdf7bb3af9e14cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9230000000-02a36127044b161aae93JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-96609411ef5b138e935dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-2e3892fe01a09407f6b8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-5390000000-f01c35b43735ef795578JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-03di-8980000000-bb9934812e8ee744b661JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010491
KNApSAcK IDNot Available
Chemspider ID6684
KEGG Compound IDC14302
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6950
PDB IDNot Available
ChEBI ID83632
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .