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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:29 UTC
Update Date2019-07-23 06:11:15 UTC
HMDB IDHMDB0032558
Secondary Accession Numbers
  • HMDB32558
Metabolite Identification
Common NameDinitolmide
DescriptionPoultry feed additive. Coccidiosta
Structure
Data?1563862275
Synonyms
ValueSource
D.O.T.Kegg
2-Methyl-3,5-dinitro-benzamideHMDB
2-Methyl-3,5-dinitrobenzamide, 9ciHMDB
3,5-dinitro-O-ToluamideHMDB
AbileneHMDB
CoccidineHMDB
Coccidine aHMDB
CoccidotHMDB
DinitolmidaHMDB
Dinitolmide, ban, innHMDB
DinitolmidumHMDB
DinitrotoluamideHMDB
MethyldinitrobenzamideHMDB
SalcostatHMDB
Whitsyn THMDB
ZamixHMDB
ZoaleneHMDB
ZoamixHMDB
Chemical FormulaC8H7N3O5
Average Molecular Weight225.1583
Monoisotopic Molecular Weight225.038570349
IUPAC Name2-methyl-3,5-dinitrobenzamide
Traditional Name2-methyl-3,5-dinitrobenzamide
CAS Registry Number148-01-6
SMILES
CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O
InChI Identifier
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
InChI KeyZEFNOZRLAWVAQF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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 2 nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDinitrotoluenes
Alternative Parents
Substituents
  • Dinitrotoluene
  • Aminobenzoic acid or derivatives
  • Nitrobenzene
  • Benzoic acid or derivatives
  • Benzamide
  • Benzoyl
  • Organic nitro compound
  • Primary carboxylic acid amide
  • Organic nitrite
  • C-nitro compound
  • Carboxamide group
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point181 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP0.73ALOGPS
logP1.22ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)12.81ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area134.73 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.83 m³·mol⁻¹ChemAxon
Polarizability19.1 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, Positivesplash10-004i-9220000000-0ed4181a127531e0e7beJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-5257a8757931e3fe876bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0190000000-144234dec36900b65206JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdk-1950000000-c7a5a0284bb9a1e66ad3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-9c1b6c5458e1f97509aeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-ba1a5248693f0e490236JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9130000000-978002d42f34ee95a2aeJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010490
KNApSAcK IDNot Available
Chemspider ID2982
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDinitolmide
METLIN IDNot Available
PubChem Compound3092
PDB IDNot Available
ChEBI IDNot Available
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.. .