CELLULOSE, METHYL (CHEM005070)

Record Information
Version1.0
Creation Date2016-05-19 01:57:50 UTC
Update Date2026-04-17 19:36:33 UTC
Accession NumberCHEM005070
Identification
Common NameCELLULOSE, METHYL
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H32O11
Average Molecular Mass412.432 g/mol
Monoisotopic Mass412.194 g/mol
CAS Registry Number9004-67-5
IUPAC Name6-(hydroxymethyl)-5-methoxy-2-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane-3,4-diol
Traditional Name6-(hydroxymethyl)-5-methoxy-2-{[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane-3,4-diol
SMILESCOCC1OC(OC)C(OC)C(OC)C1OC1OC(CO)C(OC)C(O)C1O
InChI IdentifierInChI=1S/C17H32O11/c1-21-7-9-13(14(23-3)15(24-4)17(25-5)27-9)28-16-11(20)10(19)12(22-2)8(6-18)26-16/h8-20H,6-7H2,1-5H3
InChI KeyWHJKCPTVEYZNOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility55.1 g/LALOGPS
logP-0.97ALOGPS
logP-1.5ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)12.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area134.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity92.09 m³·mol⁻¹ChemAxon
Polarizability42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0257203
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 ID5254041
ChEBI IDNot Available
PubChem Compound ID6850753
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References