2,4-Dinitroanisole (CHEM009504)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:06:11 UTC
Update Date2016-11-09 01:14:00 UTC
Accession NumberCHEM009504
Identification
Common Name2,4-Dinitroanisole
ClassSmall Molecule
DescriptionA member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-Dinitro-1-methoxy-benzeneChEBI
2,4-Dinitrophenyl methyl etherChEBI
2,4-Dinitrophenylmethyl etherChEBI
2,4-NitroanisoleChEBI
alpha-DinitroanisoleChEBI
DinitroanisoleChEBI
a-DinitroanisoleGenerator
Α-dinitroanisoleGenerator
Chemical FormulaC7H6N2O5
Average Molecular Mass198.134 g/mol
Monoisotopic Mass198.028 g/mol
CAS Registry Number119-27-7
IUPAC Name1-methoxy-2,4-dinitrobenzene
Traditional Name4,6-dinitro-O-cresol
SMILESCOC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
InChI KeyCVYZVNVPQRKDLW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Methoxyaniline
  • Phenoxy compound
  • Nitroaromatic compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • 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 Solubility0.15 g/LALOGPS
logP1.68ALOGPS
logP1.7ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)19.97ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area100.87 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.17 m³·mol⁻¹ChemAxon
Polarizability16.46 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, Positivesplash10-006t-7900000000-19901077df339daa0724Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-d7126267e2c78a5c1903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0900000000-53c586ba4f636e61c7c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-0900000000-c4e217055c67893939c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-3268929b1636394238cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-bbefe53da3f86c060eeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0076-2900000000-10c73769d1f418f6477fSpectrum
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 IDHMDB0245458
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-17560
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2,4-Dinitroanisole
Chemspider ID8080
ChEBI ID84559
PubChem Compound ID8385
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23280483
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23373810
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23892166
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25083594
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25212590
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25281383
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25460743
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25476794
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25620422
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=25736204
11. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.