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Showing metabocard for p-Anisidine (HMDB0029300)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:32 UTC
Update Date2020-02-26 21:43:19 UTC
HMDB IDHMDB0029300
Secondary Accession Numbers
  • HMDB29300
Metabolite Identification
Common Namep-Anisidine
Descriptionp-Anisidine, also known as 4-methoxyaniline or p-aminoanisole, belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. p-Anisidine is a very strong basic compound (based on its pKa). If heated strongly, it may release very toxic fumes of nitrogen oxides. p-Anisidine is a polyphenol compound found in foods of plant origin (A15261). p-Anisidine is a potentially toxic compound. P-Anisidine is the most toxic of the three isomers of anisidine and causes blood damage upon oral ingestion, inhalation or skin contact. p-Anisidine reacts with secondary oxidation products such as aldehydes and ketones in fats and oils. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Structure
Data?1582753399
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Amino-4-methoxybenzeneChEBI
4-AminoanisoleChEBI
4-AnisidineChEBI
4-MethoxyanilineChEBI
4-MethoxybenzenamineChEBI
4-MethoxybenzeneamineChEBI
p-AminoanisoleChEBI
p-AnisylamineChEBI
p-MethoxyanilineChEBI
p-MethoxyphenylamineChEBI
Para-anisidineChEBI
1-Methoxy-4-amino-benzen (p-anisidin)HMDB
1-Methoxy-4-amino-benzene / p-anisidineHMDB
4-Methoxy-1-aminobenzeneHMDB
4-METHOXY-anilineHMDB
4-Methoxy-benzenamineHMDB
4-Methoxy-phenylamineHMDB
beta -AnisidineHMDB
p-Amino-anisoleHMDB
p-DianisidineHMDB
p-Methoxy-anilineHMDB
4-Anisidine monoacid conjugateMeSH
4-Anisidine hydrochlorideMeSH
Chemical FormulaC7H9NO
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
IUPAC Name4-methoxyaniline
Traditional NameP-anisidine
CAS Registry NumberNot Available
SMILES
COC1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChI KeyBHAAPTBBJKJZER-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAminophenyl ethers
Direct ParentAminophenyl ethers
Alternative Parents
Substituents
  • Aminophenyl ether
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Aniline or substituted anilines
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point57.2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility21 mg/mL at 20 °CNot Available
LogP0.95Not Available
Predicted Properties
PropertyValueSource
Water Solubility23 g/LALOGPS
logP1.01ALOGPS
logP0.99ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)5.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.22 m³·mol⁻¹ChemAxon
Polarizability13.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-4900000000-a2f147705f92caffa50bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-5900000000-3786160ae4a86463960aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-6900000000-7b56ba31080ccebf1c7cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-ace7d2515045ec577c96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-d5da0445283dde8ccd7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-4341782a6b8ca513df5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00o1-9000000000-de3205684c1de23008acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-2a6e63bb8854a28ac6fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-1514385accd772fa8d7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-16f033ef9b3412bc1f44Spectrum
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 ID651
FooDB IDFDB000339
KNApSAcK IDNot Available
Chemspider ID13869414
KEGG Compound IDC19326
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkP-Anisidine
METLIN IDNot Available
PubChem Compound7732
PDB IDNot Available
ChEBI ID82388
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]