HYDROXYETHYL CELLULOSE

General Information

MaintermHYDROXYETHYL CELLULOSE
CAS Reg.No.(or other ID)9004-62-0
Regnum 175.105
175.300
177.1200
177.1400

From www.fda.gov

Computed Descriptors

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2D Structure
CID24846132
IUPAC Name5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxy-5-[4-hydroxy-3-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
InChIInChI=1S/C29H52O21/c1-10-15(34)16(35)24(13(8-33)45-10)49-28-20(39)18(37)25(50-29-26(43-5-4-30)21(40)23(42-3)12(7-32)47-29)14(48-28)9-44-27-19(38)17(36)22(41-2)11(6-31)46-27/h10-40H,4-9H2,1-3H3
InChI KeyCWSZBVAUYPTXTG-UHFFFAOYSA-N
Canonical SMILESCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCO)O)O)O)O
Molecular FormulaC29H52O21
WikipediaHydroxyethyl cellulose

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight736.714
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count21
Rotatable Bond Count15
Complexity999.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 P g A A A A A A A A A A A A A A A A A A A A A A A A A k S J E g A A A A A A A A A A A A G g A A C A A A C B S w g A M C C A A A B g A A A A A A A A A A A A A A A A A A A A A A A A A R E A I A A A A i Q A A F A A A H A A H A 4 C w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area315.0
Monoisotopic Mass736.3
Exact Mass736.3
XLogP3None
XLogP3-AA-7.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count50
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count20
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.5471
Human Intestinal AbsorptionHIA-0.9287
Caco-2 PermeabilityCaco2-0.6509
P-glycoprotein SubstrateSubstrate0.6031
P-glycoprotein InhibitorNon-inhibitor0.5678
Non-inhibitor0.5452
Renal Organic Cation TransporterNon-inhibitor0.8091
Distribution
Subcellular localizationMitochondria0.7373
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8253
CYP450 2D6 SubstrateNon-substrate0.8526
CYP450 3A4 SubstrateSubstrate0.5501
CYP450 1A2 InhibitorNon-inhibitor0.9381
CYP450 2C9 InhibitorNon-inhibitor0.9238
CYP450 2D6 InhibitorNon-inhibitor0.9391
CYP450 2C19 InhibitorNon-inhibitor0.9148
CYP450 3A4 InhibitorNon-inhibitor0.9554
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9414
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9149
Non-inhibitor0.6543
AMES ToxicityNon AMES toxic0.9171
CarcinogensNon-carcinogens0.9414
Fish ToxicityLow FHMT0.9422
Tetrahymena Pyriformis ToxicityHigh TPT0.9172
Honey Bee ToxicityHigh HBT0.6487
BiodegradationNot ready biodegradable0.8763
Acute Oral ToxicityIII0.6945
Carcinogenicity (Three-class)Non-required0.6572

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.5934LogS
Caco-2 Permeability-0.0070LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0421LD50, mol/kg
Fish Toxicity2.5589pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0221pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbohydrates and carbohydrate conjugates
Intermediate Tree NodesNot available
Direct ParentOligosaccharides
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsOligosaccharide - O-glycosyl compound - Glycosyl compound - Oxane - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Acetal - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

From ClassyFire