1-Ethoxy-1-(2-phenylethoxy)ethane

Chemical name	1-Ethoxy-1-(2-phenylethoxy)ethane
CAS number	2556-10-7
COE number	10049
Flavouring type	substances
FL No.	06.080
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	102849
IUPAC Name	2-(1-ethoxyethoxy)ethylbenzene
InChI	InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChI Key	QQDGMPOYFGNLMT-UHFFFAOYSA-N
Canonical SMILES	CCOC(C)OCCC1=CC=CC=C1
Molecular Formula	C12H18O2
Wikipedia	ethyl phenethyl acetal

From Pubchem

Property Name	Property Value
Molecular Weight	194.274
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	130.0
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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Y I C K A E R C i I A A k w A E M i A e A w K A O 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	194.131
Exact Mass	194.131
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9715
Human Intestinal Absorption	HIA+	0.9895
Caco-2 Permeability	Caco2+	0.8034
P-glycoprotein Substrate	Non-substrate	0.6813
P-glycoprotein Inhibitor	Non-inhibitor	0.9206
P-glycoprotein Inhibitor	Non-inhibitor	0.9570
Renal Organic Cation Transporter	Non-inhibitor	0.7365
Distribution
Subcellular localization	Mitochondria	0.5782
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8617
CYP450 2D6 Substrate	Non-substrate	0.8543
CYP450 3A4 Substrate	Non-substrate	0.6609
CYP450 1A2 Inhibitor	Non-inhibitor	0.5835
CYP450 2C9 Inhibitor	Non-inhibitor	0.9111
CYP450 2D6 Inhibitor	Non-inhibitor	0.8668
CYP450 2C19 Inhibitor	Non-inhibitor	0.8298
CYP450 3A4 Inhibitor	Non-inhibitor	0.9357
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6944
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8113
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8520
AMES Toxicity	Non AMES toxic	0.8616
Carcinogens	Non-carcinogens	0.5943
Fish Toxicity	High FHMT	0.7363
Tetrahymena Pyriformis Toxicity	High TPT	0.9964
Honey Bee Toxicity	High HBT	0.7105
Biodegradation	Ready biodegradable	0.6478
Acute Oral Toxicity	III	0.8714
Carcinogenicity (Three-class)	Non-required	0.6214

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6664	LogS
Caco-2 Permeability	1.4518	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6211	LD50, mol/kg
Fish Toxicity	1.1475	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7021	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.