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Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer

Common Name

Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer Description

Methyl acrylate-dvb(2%), copolymer, aminolyzed with dmapa is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer belongs to the family of Benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32389 (Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer)

Synonyms

Not Available Chemical Formlia

C18H18N6O3S Average Molecliar Weight

398.439 Monoisotopic Molecliar Weight

398.116109162 IUPAC Name

4-methoxy-N-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]slifanyl}acetyl)benzohydrazide Traditional Name

4-methoxy-N-(2-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]slifanyl}acetyl)benzohydrazide CAS Registry Number

128903-15-1 SMILES

COC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1

InChI Identifier

InChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)

InChI Key

VZAIFVKTKJTLKF-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as pyridyl-1,3,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,3,4-triazole ring. Kingdom

Organic compounds Super Class

Organoheterocyclic compounds Class

Pyridines and derivatives Sub Class

Pyridyltriazoles Direct Parent

Pyridyl-1,3,4-triazoles Alternative Parents

  • Pyridyl-1,2,4-triazoles
  • Benzoic acids and derivatives
  • Benzamides
  • Methoxybenzenes
  • Benzoyl derivatives
  • Anisoles
  • Alkylarylthioethers
  • Alkyl aryl ethers
  • Triazoles
  • Heteroaromatic compounds
  • Carboxylic acid hydrazides
  • Slifenyl compounds
  • Carboxylic acid amides
  • Azacyclic compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Pyridyl-1,3,4-triazole
  • Pyridyl-1,2,4-triazole
  • Benzoic acid or derivatives
  • Benzamide
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkylarylthioether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Triazole
  • Azole
  • Carboxylic acid hydrazide
  • Carboxamide group
  • Azacycle
  • Slifenyl compound
  • Thioether
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organoslifur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.084 mg/mLALOGPS logP0.97ALOGPS logP0.7ChemAxon logS-3.7ALOGPS pKa (Strongest Acidic)9.78ChemAxon pKa (Strongest Basic)3.96ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area111.03 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity117.36 m3·mol-1ChemAxon Polarizability40.03 Å3ChemAxon Number of Rings3ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009811 KNApSAcK ID

    Not Available Chemspider ID

    977083 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32389 Metagene Link

    HMDB32389 METLIN ID

    Not Available PubChem Compound

    1151711 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Tafluprost

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 26617965