1-Ethoxy-4-methoxybenzene

Chemical name	1-Ethoxy-4-methoxybenzene
CAS number	5076-72-2
Flavouring type	substances
FL No.	04.068
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	78760
IUPAC Name	1-ethoxy-4-methoxybenzene
InChI	InChI=1S/C9H12O2/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3
InChI Key	FTFNFGIOGXKJSP-UHFFFAOYSA-N
Canonical SMILES	CCOC1=CC=C(C=C1)OC
Molecular Formula	C9H12O2
Wikipedia	p-methoxyphenetole

From Pubchem

Property Name	Property Value
Molecular Weight	152.193
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	95.7
CACTVS Substructure Key Fingerprint	A A A D c c 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 C A S g k A I y B o A A B A C A A C B C A A A C C A A g I A A I i A A G C I g M J i K E M R q C O C C k w B E I q A f A Q A A A A Q A A A A A A A A A C 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	152.084
Exact Mass	152.084
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	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9096
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.9071
P-glycoprotein Substrate	Non-substrate	0.7191
P-glycoprotein Inhibitor	Non-inhibitor	0.8655
P-glycoprotein Inhibitor	Non-inhibitor	0.9031
Renal Organic Cation Transporter	Non-inhibitor	0.7999
Distribution
Subcellular localization	Mitochondria	0.8526
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8460
CYP450 2D6 Substrate	Non-substrate	0.7513
CYP450 3A4 Substrate	Non-substrate	0.5918
CYP450 1A2 Inhibitor	Inhibitor	0.9087
CYP450 2C9 Inhibitor	Non-inhibitor	0.9637
CYP450 2D6 Inhibitor	Non-inhibitor	0.9266
CYP450 2C19 Inhibitor	Non-inhibitor	0.6907
CYP450 3A4 Inhibitor	Non-inhibitor	0.9534
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5821
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8412
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9301
AMES Toxicity	Non AMES toxic	0.9336
Carcinogens	Non-carcinogens	0.6703
Fish Toxicity	Low FHMT	0.6206
Tetrahymena Pyriformis Toxicity	High TPT	0.9286
Honey Bee Toxicity	High HBT	0.8688
Biodegradation	Ready biodegradable	0.7894
Acute Oral Toxicity	III	0.8671
Carcinogenicity (Three-class)	Non-required	0.5630

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5849	LogS
Caco-2 Permeability	1.7062	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7064	LD50, mol/kg
Fish Toxicity	2.0744	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0863	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Anisoles
Intermediate Tree Nodes	Not available
Direct Parent	Anisoles
Alternative Parents	Alkyl aryl ethers Hydrocarbon derivatives Methoxybenzenes Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.