Ethyl dec-9-enoate

Chemical name	Ethyl dec-9-enoate
CAS number	67233-91-4
COE number	10579
Flavouring type	substances
FL No.	09.370
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	522255
IUPAC Name	ethyl dec-9-enoate
InChI	InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3
InChI Key	BKOJTZORTHALGP-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)CCCCCCCC=C
Molecular Formula	C12H22O2
Wikipedia	ethyl 9-decenoate

From Pubchem

Property Name	Property Value
Molecular Weight	198.306
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Complexity	152.0
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 A A A A C A C g g A I C C A A A B A C I A C D S C A A A A A A g A A A I A A E A A A g A A B I A A Q A C A A A E g 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 Area	26.3
Monoisotopic Mass	198.162
Exact Mass	198.162
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9720
Human Intestinal Absorption	HIA+	0.9902
Caco-2 Permeability	Caco2+	0.7159
P-glycoprotein Substrate	Non-substrate	0.7429
P-glycoprotein Inhibitor	Non-inhibitor	0.8137
P-glycoprotein Inhibitor	Non-inhibitor	0.8171
Renal Organic Cation Transporter	Non-inhibitor	0.8560
Distribution
Subcellular localization	Plasma membrane	0.5321
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8585
CYP450 2D6 Substrate	Non-substrate	0.9024
CYP450 3A4 Substrate	Non-substrate	0.6594
CYP450 1A2 Inhibitor	Non-inhibitor	0.5083
CYP450 2C9 Inhibitor	Non-inhibitor	0.9071
CYP450 2D6 Inhibitor	Non-inhibitor	0.9363
CYP450 2C19 Inhibitor	Non-inhibitor	0.9117
CYP450 3A4 Inhibitor	Non-inhibitor	0.9181
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7424
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8415
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9120
AMES Toxicity	Non AMES toxic	0.8534
Carcinogens	Carcinogens	0.5287
Fish Toxicity	High FHMT	0.9382
Tetrahymena Pyriformis Toxicity	High TPT	0.8146
Honey Bee Toxicity	High HBT	0.7852
Biodegradation	Ready biodegradable	0.8704
Acute Oral Toxicity	III	0.7965
Carcinogenicity (Three-class)	Non-required	0.5790

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5112	LogS
Caco-2 Permeability	1.1756	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5946	LD50, mol/kg
Fish Toxicity	0.6422	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6638	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.