SILICA AEROGEL (CHEM007475)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:26:03 UTC
Update Date2016-11-09 01:09:56 UTC
Accession NumberCHEM007475
Identification
Common NameSILICA AEROGEL
ClassSmall Molecule
DescriptionSilica aerogel 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
1-(4-Methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulphanyl}pyrimidin-4-yl)sulphanyl]ethan-1-oneHMDB
Chemical FormulaC23H22N2O3S2
Average Molecular Mass438.562 g/mol
Monoisotopic Mass438.107 g/mol
CAS Registry Number977052-02-0
IUPAC Name1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethan-1-one
Traditional Name1-(4-methoxyphenyl)-2-[(6-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]ethanone
SMILESCOC1=CC=C(C=C1)C(=O)CSC1=NC(SCC(=O)C2=CC=C(C)C=C2)=NC(C)=C1
InChI IdentifierInChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3
InChI KeyUCVZLNNJKDOOBO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenoxy compound
  • Aryl thioether
  • Anisole
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Toluene
  • Alkylarylthioether
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Thioether
  • Azacycle
  • Ether
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen 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 Solubility0.0012 g/LALOGPS
logP4.41ALOGPS
logP4.91ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)2.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.15 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity124.69 m³·mol⁻¹ChemAxon
Polarizability47.62 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, Positivesplash10-014i-2900000000-2f6de814a2ed57c5cb26Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-0910800000-b99fbf149230280ce70cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-0960200000-c60185151b087cb5ada2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-1940100000-5afe64703e51819c2f57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0520900000-f32216adc9ebc3521ffdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-3981400000-53f3f37e3279f171431eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-7920000000-c15e19f792487f75c425Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0033900000-6312c809237751155790Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-2941100000-f61f7ae51fd84570bd7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-4922100000-f33346fd5bde9330dc20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-9f3ea1e0fd82a90dfaf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1980400000-5a40501e2e7253308d80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5920000000-d97e305d0d62fa401d0fSpectrum
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 IDHMDB0032503
FooDB IDFDB010251
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAerogel
Chemspider ID977052
ChEBI ID176123
PubChem Compound ID1151680
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.