Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical nameEthyl 3-hydroxyoctanoate
CAS number7367-90-0
COE number10603
Flavouring typesubstances
FL No.09.916
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID110975
IUPAC Nameethyl 3-hydroxyoctanoate
InChIInChI=1S/C10H20O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h9,11H,3-8H2,1-2H3
InChI KeyVGWUJHSTGYCXQQ-UHFFFAOYSA-N
Canonical SMILESCCCCCC(CC(=O)OCC)O
Molecular FormulaC10H20O3
Wikipediaethyl 3-hydroxyoctanoate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight188.267
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Complexity134.0
CACTVS Substructure Key Fingerprint A A A D c e B w M 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 A A G g A A C A A A C B S g g A I 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 A E B Y A A A A C Q A A F I A A A A A G I y K C 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 Area46.5
Monoisotopic Mass188.141
Exact Mass188.141
XLogP3None
XLogP3-AA2.1
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count13
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
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+0.9536
Human Intestinal AbsorptionHIA+0.9892
Caco-2 PermeabilityCaco2+0.7124
P-glycoprotein SubstrateNon-substrate0.5428
P-glycoprotein InhibitorNon-inhibitor0.8695
Non-inhibitor0.7470
Renal Organic Cation TransporterNon-inhibitor0.8825
Distribution
Subcellular localizationMitochondria0.8463
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8644
CYP450 2D6 SubstrateNon-substrate0.8826
CYP450 3A4 SubstrateNon-substrate0.6058
CYP450 1A2 InhibitorNon-inhibitor0.6550
CYP450 2C9 InhibitorNon-inhibitor0.8446
CYP450 2D6 InhibitorNon-inhibitor0.9153
CYP450 2C19 InhibitorNon-inhibitor0.8801
CYP450 3A4 InhibitorNon-inhibitor0.8963
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8714
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9632
Non-inhibitor0.7878
AMES ToxicityNon AMES toxic0.9504
CarcinogensNon-carcinogens0.6553
Fish ToxicityHigh FHMT0.7773
Tetrahymena Pyriformis ToxicityHigh TPT0.9984
Honey Bee ToxicityHigh HBT0.7386
BiodegradationReady biodegradable0.9373
Acute Oral ToxicityIV0.7010
Carcinogenicity (Three-class)Non-required0.6657

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.3211LogS
Caco-2 Permeability1.1225LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.3505LD50, mol/kg
Fish Toxicity1.7376pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0967pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty alcohols
Intermediate Tree NodesNot available
Direct ParentFatty alcohols
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsFatty alcohol - Fatty acid ester - Beta-hydroxy acid - Hydroxy acid - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

From ClassyFire