METHYL ACRYLATE-DIVINYLBENZENE, COMPLETELY HYDROLYZED, COPOLYMER (CHEM006492)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:14:26 UTC
Update Date2016-11-09 01:09:44 UTC
Accession NumberCHEM006492
Identification
Common NameMETHYL ACRYLATE-DIVINYLBENZENE, COMPLETELY HYDROLYZED, COPOLYMER
ClassSmall Molecule
DescriptionMethyl 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/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl acrylic acid-divinylbenzene, completely hydrolyzed, copolymerGenerator
N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanehydrazonateHMDB
N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulphanyl}ethanehydrazonateHMDB
N-(4-Methoxybenzoyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulphanyl}ethanehydrazonic acidHMDB
Methyl acrylic acid-DVB(2%), copolymer, aminolyzed with dmapaHMDB
Chemical FormulaC18H18N6O3S
Average Molecular Mass398.439 g/mol
Monoisotopic Mass398.116 g/mol
CAS Registry Number977083-07-0
IUPAC Name4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide
Traditional Name4-methoxy-N'-(2-{[4-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide
SMILESCOC1=CC=C(C=C1)C(=O)NNC(=O)CSC1=NN=C(N1C)C1=CN=CC=C1
InChI IdentifierInChI=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 KeyVZAIFVKTKJTLKF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridyltriazoles
Direct ParentPyridyl-1,2,4-triazoles
Alternative Parents
Substituents
  • Pyridyl-1,2,4-triazole
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Aryl thioether
  • Anisole
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Alkylarylthioether
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Triazole
  • 1,2,4-triazole
  • Carboxylic acid hydrazide
  • Thioether
  • Ether
  • Carboxylic acid derivative
  • Sulfenyl compound
  • Azacycle
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.084 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity117.36 m³·mol⁻¹ChemAxon
Polarizability40.03 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n3-1911000000-bc145e7d8c0668af51a3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0249000000-143526f44a8463c96214Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0966000000-d1f7a2b6d7e33107625eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-2930000000-b115d6e865685a11217dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000y-0936000000-583a0a580ae758848309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0297-0901000000-408bc319247101850823Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bw9-3952000000-457b8ba4faef51275e65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0119000000-511aafcb538198fc54f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1920000000-9b6396192279d0427819Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9871000000-f2599dfa6bda4626ac7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0219000000-0c7b77887c1e182123c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0796000000-d5df5739605a67ea1835Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1910000000-86f2bf09eeb66dfc6f72Spectrum
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 IDHMDB0032389
FooDB IDFDB009811
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID977083
ChEBI IDNot Available
PubChem Compound ID1151711
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.