Agar

Relevant Data

Food Additives Approved in the United States

Food Additives Approved by WHO:

General Information

Chemical nameAgar
E No.E 406
INS.406
CAS number9002-18-0
GroupNo
Component of the group Group I, Additives (Group I)

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
  • Unflavoured live fermented cream products and substitute products with a fat content of less than 20% (1.6.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis
  • Jam, jellies and marmalades and sweetened chestnut puree as defined by Directive 2001/113/EC (4.2.5.2)(legislation:1129/2011, applicable as from 01/06/2013)

  • Other similar fruit or vegetable spreads (4.2.5.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 10000 mg/kg
  • 32 Maximum individually or in combination with E 400 - 404, E 406, E 407, E 410, E 412, E 415 and E 418
  • Dietary foods for special medical purposes defined in Directive 1999/21/EC (excluding products from food category 13.1.5) (13.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis , only foods inn tablet and coated tablet form

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID71571511
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol
InChIInChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13+,14?/m1/s1
InChI KeyGYYDPBCUIJTIBM-DYOGSRDZSA-N
Canonical SMILESCC1C(C2C(C(O1)CO2)OC3C(C(C(C(O3)CO)O)OC)O)O
Molecular Formula 

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight336.337
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Complexity408.0
CACTVS Substructure Key Fingerprint A A A D c e B w 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 S A A A B I 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 Area127.0
Monoisotopic Mass336.142
Exact Mass336.142
XLogP3None
XLogP3-AA-2.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count4
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+0.5145
Human Intestinal AbsorptionHIA-0.8059
Caco-2 PermeabilityCaco2-0.7120
P-glycoprotein SubstrateSubstrate0.5204
P-glycoprotein InhibitorNon-inhibitor0.6050
Non-inhibitor0.7862
Renal Organic Cation TransporterNon-inhibitor0.7069
Distribution
Subcellular localizationMitochondria0.5373
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8133
CYP450 2D6 SubstrateNon-substrate0.8519
CYP450 3A4 SubstrateSubstrate0.5386
CYP450 1A2 InhibitorNon-inhibitor0.9277
CYP450 2C9 InhibitorNon-inhibitor0.8752
CYP450 2D6 InhibitorNon-inhibitor0.9044
CYP450 2C19 InhibitorNon-inhibitor0.7881
CYP450 3A4 InhibitorNon-inhibitor0.9057
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6792
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9721
Non-inhibitor0.7704
AMES ToxicityNon AMES toxic0.7672
CarcinogensNon-carcinogens0.9560
Fish ToxicityLow FHMT0.9440
Tetrahymena Pyriformis ToxicityLow TPT0.6469
Honey Bee ToxicityHigh HBT0.7431
BiodegradationNot ready biodegradable0.8099
Acute Oral ToxicityIII0.5331
Carcinogenicity (Three-class)Non-required0.6071

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.3290LogS
Caco-2 Permeability-0.0775LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5863LD50, mol/kg
Fish Toxicity2.0213pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1658pIGC50, ug/L

From admetSAR