Relevant Data

Food Additives Approved by WHO:


General Information

Mainterm5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL
Doc TypeEAF
CAS Reg.No.(or other ID)85407-25-6
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID21999737
IUPAC Name(E)-5-methyl-2-(methylsulfanylmethyl)hex-2-enal
InChIInChI=1S/C9H16OS/c1-8(2)4-5-9(6-10)7-11-3/h5-6,8H,4,7H2,1-3H3/b9-5+
InChI KeyFHZUYUPNOHOVIC-WEVVVXLNSA-N
Canonical SMILESCC(C)CC=C(CSC)C=O
Molecular FormulaC9H16OS
Wikipedia5-methyl-2-(methylthiomethyl)-2-hexenal

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight172.286
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Complexity139.0
CACTVS Substructure Key Fingerprint A A A D c e B w I A B 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 A A A A A A A A A A G g Q A A A A A D Q C k w A K C A A A A A A i I A i h S g A A A A A A g A B A A C A E A A E g A A A A g A Q A A A A A A g A A I A Y I A A A A I 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 Area42.4
Monoisotopic Mass172.092
Exact Mass172.092
XLogP3None
XLogP3-AA2.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9532
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6589
P-glycoprotein SubstrateNon-substrate0.5816
P-glycoprotein InhibitorNon-inhibitor0.7310
Non-inhibitor0.8589
Renal Organic Cation TransporterNon-inhibitor0.8866
Distribution
Subcellular localizationMitochondria0.5244
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8461
CYP450 2D6 SubstrateNon-substrate0.8531
CYP450 3A4 SubstrateNon-substrate0.5634
CYP450 1A2 InhibitorNon-inhibitor0.7579
CYP450 2C9 InhibitorNon-inhibitor0.8775
CYP450 2D6 InhibitorNon-inhibitor0.9274
CYP450 2C19 InhibitorNon-inhibitor0.8811
CYP450 3A4 InhibitorNon-inhibitor0.9685
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8142
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8701
Non-inhibitor0.9141
AMES ToxicityNon AMES toxic0.7982
CarcinogensCarcinogens 0.6530
Fish ToxicityHigh FHMT0.9018
Tetrahymena Pyriformis ToxicityHigh TPT0.9314
Honey Bee ToxicityHigh HBT0.8742
BiodegradationNot ready biodegradable0.7738
Acute Oral ToxicityIII0.6831
Carcinogenicity (Three-class)Non-required0.5515

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.2563LogS
Caco-2 Permeability1.6600LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.7975LD50, mol/kg
Fish Toxicity0.8091pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0901pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree NodesAlpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
Direct ParentEnals
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsEnal - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aldehyde - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.

From ClassyFire