Cellulose acetate phthalate (CHEM019903)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:36:58 UTC
Update Date2016-11-09 01:16:05 UTC
Accession NumberCHEM019903
Identification
Common NameCellulose acetate phthalate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-({[(2R,3R,4S,5R,6S)-2-[(acetyloxy)methyl]-6-{[(2R,3S,4S,5R,6R)-2-[(acetyloxy)methyl]-5-(2-carboxybenzoyloxy)-4,6-dihydroxyoxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}carbonyl)benzoateGenerator
Chemical FormulaC32H34O19
Average Molecular Mass722.605 g/mol
Monoisotopic Mass722.169 g/mol
CAS Registry Number9004-38-0
IUPAC Name2-({[(2R,3R,4S,5R,6S)-2-[(acetyloxy)methyl]-6-{[(2R,3S,4S,5R,6R)-2-[(acetyloxy)methyl]-5-(2-carboxybenzoyloxy)-4,6-dihydroxyoxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}carbonyl)benzoic acid
Traditional Name2-({[(2R,3R,4S,5R,6S)-2-[(acetyloxy)methyl]-6-{[(2R,3S,4S,5R,6R)-2-[(acetyloxy)methyl]-5-(2-carboxybenzoyloxy)-4,6-dihydroxyoxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}carbonyl)benzoic acid
SMILES[H][C@@]1(O)O[C@]([H])(COC(C)=O)[C@@]([H])(O[C@]2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(OC(=O)C3=CC=CC=C3C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])OC(=O)C1=CC=CC=C1C(O)=O
InChI IdentifierInChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1
InChI KeyDMNFZTKVDDFCQE-WJXNTJCASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassHexacarboxylic acids and derivatives
Direct ParentHexacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Hexacarboxylic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Oxane
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Carboxylic acid ester
  • Hemiacetal
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.43 g/LALOGPS
logP0.02ALOGPS
logP0.48ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area288.41 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity160.8 m³·mol⁻¹ChemAxon
Polarizability67.34 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-1219038500-d5a8adb5fa54f5eeb1deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0119002000-130ea4a7a5700386955bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-2739001000-db82f16546d89c3e9c1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-9213127300-71995f2453b745adeffeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9404022000-134d87cd033be21db481Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-6902000000-20738363f42b18013ff0Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID53315792
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available