Sucrose acetate isobutyrate

Relevant Data

Food Additives Approved by WHO:

General Information

Chemical nameSucrose acetate isobutyrate
E No.E 444
INS.444
CAS number34482-63-8
GroupNo

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Flavoured drinks (14.1.4)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 300 mg/l , only cloudy drinks
  • Other alcoholic drinks including mixtures of alcoholic drinks with non-alcoholic drinks and spirits with less than 15 % of alcohol (14.2.8)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 300 mg/l , only flavoured cloudy alcoholic drinks containing less than 15 % of alcohol
  • There are no applications for this additive

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID22817677
IUPAC Name[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2-methylpropanoate
InChIInChI=1S/C18H30O13/c1-7(2)16(26)29-15-12(23)10(5-20)30-18(15,6-27-8(3)21)31-17-14(25)13(24)11(22)9(4-19)28-17/h7,9-15,17,19-20,22-25H,4-6H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,17-,18+/m1/s1
InChI KeySOFLHPFCJKLSJL-BUDFFRDRSA-N
Canonical SMILESCC(C)C(=O)OC1C(C(OC1(COC(=O)C)OC2C(C(C(C(O2)CO)O)O)O)CO)O
Molecular FormulaC18H30O13

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight454.425
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Complexity628.0
CACTVS Substructure Key Fingerprint A A A D c e B 4 P A A A A A A A A A A A A A A A A A A A A S A A A A A k A A A A A A A A A A A A A A A A G g A A C A A A D R S w g A M C C A A A B g A I A A C Q C A A A A A A A A A A A A A E 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 Y A 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 Area202.0
Monoisotopic Mass454.169
Exact Mass454.169
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count31
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
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-0.7536
Human Intestinal AbsorptionHIA-0.7989
Caco-2 PermeabilityCaco2-0.8562
P-glycoprotein SubstrateSubstrate0.5903
P-glycoprotein InhibitorNon-inhibitor0.7048
Non-inhibitor0.8385
Renal Organic Cation TransporterNon-inhibitor0.8648
Distribution
Subcellular localizationMitochondria0.8552
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8369
CYP450 2D6 SubstrateNon-substrate0.8589
CYP450 3A4 SubstrateNon-substrate0.5166
CYP450 1A2 InhibitorNon-inhibitor0.9330
CYP450 2C9 InhibitorNon-inhibitor0.9213
CYP450 2D6 InhibitorNon-inhibitor0.9451
CYP450 2C19 InhibitorNon-inhibitor0.9235
CYP450 3A4 InhibitorNon-inhibitor0.9655
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9623
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9877
Non-inhibitor0.8876
AMES ToxicityNon AMES toxic0.6969
CarcinogensNon-carcinogens0.9362
Fish ToxicityHigh FHMT0.8711
Tetrahymena Pyriformis ToxicityHigh TPT0.9311
Honey Bee ToxicityHigh HBT0.7256
BiodegradationNot ready biodegradable0.8841
Acute Oral ToxicityIII0.5591
Carcinogenicity (Three-class)Non-required0.7188

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.7575LogS
Caco-2 Permeability-0.4582LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2757LD50, mol/kg
Fish Toxicity1.9311pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0513pIGC50, ug/L

From admetSAR