1-Ethoxy-2-methoxybenzene

Chemical name	1-Ethoxy-2-methoxybenzene
CAS number	17600-72-5
Flavouring type	substances
FL No.	04.067
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	87170
IUPAC Name	1-ethoxy-2-methoxybenzene
InChI	InChI=1S/C9H12O2/c1-3-11-9-7-5-4-6-8(9)10-2/h4-7H,3H2,1-2H3
InChI Key	OMONCKYJLBVWOQ-UHFFFAOYSA-N
Canonical SMILES	CCOC1=CC=CC=C1OC
Molecular Formula	C9H12O2
Wikipedia	1-ethoxy-2-methoxybenzene

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	104.0
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 i I g N J i K E M R q C O C K k w B E K q A e A Q A A A A A A A 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 = =
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+	0.9239
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8993
P-glycoprotein Substrate	Non-substrate	0.6991
P-glycoprotein Inhibitor	Non-inhibitor	0.7031
P-glycoprotein Inhibitor	Non-inhibitor	0.8182
Renal Organic Cation Transporter	Non-inhibitor	0.8190
Distribution
Subcellular localization	Mitochondria	0.8924
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8453
CYP450 2D6 Substrate	Non-substrate	0.6853
CYP450 3A4 Substrate	Non-substrate	0.5658
CYP450 1A2 Inhibitor	Inhibitor	0.8601
CYP450 2C9 Inhibitor	Non-inhibitor	0.8782
CYP450 2D6 Inhibitor	Non-inhibitor	0.9029
CYP450 2C19 Inhibitor	Non-inhibitor	0.5541
CYP450 3A4 Inhibitor	Non-inhibitor	0.9464
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5649
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9198
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8746
AMES Toxicity	Non AMES toxic	0.9399
Carcinogens	Non-carcinogens	0.7724
Fish Toxicity	Low FHMT	0.5523
Tetrahymena Pyriformis Toxicity	High TPT	0.7003
Honey Bee Toxicity	High HBT	0.7975
Biodegradation	Ready biodegradable	0.7859
Acute Oral Toxicity	III	0.8765
Carcinogenicity (Three-class)	Non-required	0.5018

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0998	LogS
Caco-2 Permeability	1.7372	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8354	LD50, mol/kg
Fish Toxicity	2.0386	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6564	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.