1,1-Diphenethoxyethane

Chemical name	1,1-Diphenethoxyethane
CAS number	122-71-4
Flavouring type	substances
FL No.	06.078
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	101592
IUPAC Name	2-[1-(2-phenylethoxy)ethoxy]ethylbenzene
InChI	InChI=1S/C18H22O2/c1-16(19-14-12-17-8-4-2-5-9-17)20-15-13-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3
InChI Key	JBMMTNRBVCXMHJ-UHFFFAOYSA-N
Canonical SMILES	CC(OCCC1=CC=CC=C1)OCCC2=CC=CC=C2
Molecular Formula	C18H22O2

From Pubchem

Property Name	Property Value
Molecular Weight	270.372
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	206.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 Y A A A A A A A A A A B Q 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	270.162
Exact Mass	270.162
XLogP3	None
XLogP3-AA	4.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9775
Human Intestinal Absorption	HIA+	0.9830
Caco-2 Permeability	Caco2+	0.7899
P-glycoprotein Substrate	Non-substrate	0.6625
P-glycoprotein Inhibitor	Non-inhibitor	0.7807
P-glycoprotein Inhibitor	Non-inhibitor	0.8232
Renal Organic Cation Transporter	Non-inhibitor	0.5543
Distribution
Subcellular localization	Mitochondria	0.6315
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7756
CYP450 2D6 Substrate	Non-substrate	0.8653
CYP450 3A4 Substrate	Non-substrate	0.6475
CYP450 1A2 Inhibitor	Inhibitor	0.5220
CYP450 2C9 Inhibitor	Non-inhibitor	0.8308
CYP450 2D6 Inhibitor	Non-inhibitor	0.8846
CYP450 2C19 Inhibitor	Non-inhibitor	0.6098
CYP450 3A4 Inhibitor	Non-inhibitor	0.9105
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7384
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7594
AMES Toxicity	Non AMES toxic	0.7680
Carcinogens	Non-carcinogens	0.7180
Fish Toxicity	High FHMT	0.8984
Tetrahymena Pyriformis Toxicity	High TPT	0.9974
Honey Bee Toxicity	High HBT	0.6556
Biodegradation	Not ready biodegradable	0.6446
Acute Oral Toxicity	III	0.7446
Carcinogenicity (Three-class)	Non-required	0.5423

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.8810	LogS
Caco-2 Permeability	1.3693	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6710	LD50, mol/kg
Fish Toxicity	0.6669	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9780	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.