Ethyl 4-hydroxybenzyl ether

Chemical name	Ethyl 4-hydroxybenzyl ether
CAS number	57726-26-8
Flavouring type	substances
FL No.	04.091
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	93781
IUPAC Name	4-(ethoxymethyl)phenol
InChI	InChI=1S/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3
InChI Key	UWQZVUQKBWZNLN-UHFFFAOYSA-N
Canonical SMILES	CCOCC1=CC=C(C=C1)O
Molecular Formula	C9H12O2

From Pubchem

Property Name	Property Value
Molecular Weight	152.193
Hydrogen Bond Donor Count	1
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 C A A A D A S g m A I y B o A A B g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C M R q C c A A k w B E I u A e A 4 C w O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	29.5
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+	0.8597
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8345
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.8751
P-glycoprotein Inhibitor	Non-inhibitor	0.9205
Renal Organic Cation Transporter	Non-inhibitor	0.7544
Distribution
Subcellular localization	Mitochondria	0.7672
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7735
CYP450 2D6 Substrate	Non-substrate	0.8114
CYP450 3A4 Substrate	Non-substrate	0.7005
CYP450 1A2 Inhibitor	Inhibitor	0.7537
CYP450 2C9 Inhibitor	Non-inhibitor	0.9356
CYP450 2D6 Inhibitor	Non-inhibitor	0.9324
CYP450 2C19 Inhibitor	Non-inhibitor	0.6906
CYP450 3A4 Inhibitor	Non-inhibitor	0.9483
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8196
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7090
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9088
AMES Toxicity	Non AMES toxic	0.8971
Carcinogens	Non-carcinogens	0.6566
Fish Toxicity	High FHMT	0.6051
Tetrahymena Pyriformis Toxicity	High TPT	0.5349
Honey Bee Toxicity	High HBT	0.7949
Biodegradation	Ready biodegradable	0.6473
Acute Oral Toxicity	III	0.8553
Carcinogenicity (Three-class)	Non-required	0.5752

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8149	LogS
Caco-2 Permeability	1.4672	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0935	LD50, mol/kg
Fish Toxicity	1.9606	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0516	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzylethers
Intermediate Tree Nodes	Not available
Direct Parent	Benzylethers
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzylether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).