(Z)-1,1-diethoxyhex-3-ene

Chemical name	(Z)-1,1-diethoxyhex-3-ene
CAS number	73545-18-3
Flavouring type	substances
FL No.	06.063
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5364291
IUPAC Name	(Z)-1,1-diethoxyhex-3-ene
InChI	InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7-
InChI Key	IOBHVJHSBREPFR-FPLPWBNLSA-N
Canonical SMILES	CCC=CCC(OCC)OCC
Molecular Formula	C10H20O2

From Pubchem

Property Name	Property Value
Molecular Weight	172.268
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	104.0
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 w g A M C C A A A B A C A A C B C A A A A A A A g A A A I C A A A A A g Q A A A A A Q A i A A A A Q A A M 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 A A A A A = =
Topological Polar Surface Area	18.5
Monoisotopic Mass	172.146
Exact Mass	172.146
XLogP3	None
XLogP3-AA	2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9586
Human Intestinal Absorption	HIA+	0.9904
Caco-2 Permeability	Caco2+	0.6609
P-glycoprotein Substrate	Non-substrate	0.7562
P-glycoprotein Inhibitor	Non-inhibitor	0.8149
P-glycoprotein Inhibitor	Non-inhibitor	0.8585
Renal Organic Cation Transporter	Non-inhibitor	0.9021
Distribution
Subcellular localization	Mitochondria	0.4635
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8704
CYP450 2D6 Substrate	Non-substrate	0.8950
CYP450 3A4 Substrate	Non-substrate	0.6560
CYP450 1A2 Inhibitor	Non-inhibitor	0.7708
CYP450 2C9 Inhibitor	Non-inhibitor	0.9355
CYP450 2D6 Inhibitor	Non-inhibitor	0.9337
CYP450 2C19 Inhibitor	Non-inhibitor	0.9182
CYP450 3A4 Inhibitor	Non-inhibitor	0.9326
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6460
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8504
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8893
AMES Toxicity	Non AMES toxic	0.6263
Carcinogens	Carcinogens	0.7827
Fish Toxicity	High FHMT	0.7234
Tetrahymena Pyriformis Toxicity	High TPT	0.7180
Honey Bee Toxicity	High HBT	0.8490
Biodegradation	Not ready biodegradable	0.7495
Acute Oral Toxicity	III	0.9554
Carcinogenicity (Three-class)	Non-required	0.6233

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1544	LogS
Caco-2 Permeability	1.0257	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9289	LD50, mol/kg
Fish Toxicity	1.7554	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7182	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Acetals
Alternative Parents	Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acetal - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.