Ethyl hept-(2E)-enoate

Chemical name	Ethyl hept-(2E)-enoate
CAS number	54340-72-6
Flavouring type	substances
FL No.	09.374
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5358363
IUPAC Name	ethyl (E)-hept-2-enoate
InChI	InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
InChI Key	CYLQPOIZDBIXFP-BQYQJAHWSA-N
Canonical SMILES	CCCCC=CC(=O)OCC
Molecular Formula	C9H16O2
Wikipedia	ethyl 2-heptenoate

From Pubchem

Property Name	Property Value
Molecular Weight	156.225
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	128.0
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 C A A A A E g A B A I A I Q A C E A A A g A A I I Y 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 A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	156.115
Exact Mass	156.115
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9858
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8051
P-glycoprotein Substrate	Non-substrate	0.7126
P-glycoprotein Inhibitor	Non-inhibitor	0.9112
P-glycoprotein Inhibitor	Non-inhibitor	0.8382
Renal Organic Cation Transporter	Non-inhibitor	0.8892
Distribution
Subcellular localization	Mitochondria	0.4854
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8231
CYP450 2D6 Substrate	Non-substrate	0.8873
CYP450 3A4 Substrate	Non-substrate	0.6572
CYP450 1A2 Inhibitor	Inhibitor	0.5261
CYP450 2C9 Inhibitor	Non-inhibitor	0.9225
CYP450 2D6 Inhibitor	Non-inhibitor	0.9374
CYP450 2C19 Inhibitor	Non-inhibitor	0.8783
CYP450 3A4 Inhibitor	Non-inhibitor	0.9692
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7753
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9567
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9665
AMES Toxicity	Non AMES toxic	0.7137
Carcinogens	Carcinogens	0.6148
Fish Toxicity	High FHMT	0.8918
Tetrahymena Pyriformis Toxicity	High TPT	0.9386
Honey Bee Toxicity	High HBT	0.8268
Biodegradation	Ready biodegradable	0.9394
Acute Oral Toxicity	III	0.8023
Carcinogenicity (Three-class)	Non-required	0.5937

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4537	LogS
Caco-2 Permeability	1.5419	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4714	LD50, mol/kg
Fish Toxicity	0.9847	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2902	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 Hydrocarbon derivatives Carbonyl compounds Enoate esters Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate 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.