4-Ethoxy-3-methoxybenzaldehyde

Chemical name	4-Ethoxy-3-methoxybenzaldehyde
CAS number	120-25-2
COE number	703
Flavouring type	substances
FL No.	05.066
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	67116
IUPAC Name	4-ethoxy-3-methoxybenzaldehyde
InChI	InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
InChI Key	BERFDQAMXIBOHM-UHFFFAOYSA-N
Canonical SMILES	CCOC1=C(C=C(C=C1)C=O)OC
Molecular Formula	C10H12O3

From Pubchem

Property Name	Property Value
Molecular Weight	180.203
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	158.0
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 D A S g m A I y B o A A B A C I A i h S g A A C C A A k I A A I i A E G i M g N J j K E N R q C O S K k w B E K q Y e K z B D O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = =
Topological Polar Surface Area	35.5
Monoisotopic Mass	180.079
Exact Mass	180.079
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.8215
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.9104
P-glycoprotein Substrate	Non-substrate	0.6390
P-glycoprotein Inhibitor	Non-inhibitor	0.6400
P-glycoprotein Inhibitor	Non-inhibitor	0.7418
Renal Organic Cation Transporter	Non-inhibitor	0.8433
Distribution
Subcellular localization	Mitochondria	0.9399
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8407
CYP450 2D6 Substrate	Non-substrate	0.7910
CYP450 3A4 Substrate	Non-substrate	0.5694
CYP450 1A2 Inhibitor	Inhibitor	0.8385
CYP450 2C9 Inhibitor	Non-inhibitor	0.8002
CYP450 2D6 Inhibitor	Non-inhibitor	0.9410
CYP450 2C19 Inhibitor	Non-inhibitor	0.5853
CYP450 3A4 Inhibitor	Non-inhibitor	0.9233
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5177
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9675
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9092
AMES Toxicity	Non AMES toxic	0.9480
Carcinogens	Non-carcinogens	0.7957
Fish Toxicity	High FHMT	0.7095
Tetrahymena Pyriformis Toxicity	High TPT	0.9363
Honey Bee Toxicity	High HBT	0.7772
Biodegradation	Ready biodegradable	0.7931
Acute Oral Toxicity	III	0.8742
Carcinogenicity (Three-class)	Non-required	0.5571

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9280	LogS
Caco-2 Permeability	1.5973	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9127	LD50, mol/kg
Fish Toxicity	1.8837	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2517	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoyl derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoyl derivatives
Alternative Parents	Alkyl aryl ethers Methoxybenzenes Hydrocarbon derivatives Benzaldehydes Organic oxides Anisoles Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzaldehyde - Anisole - Aryl-aldehyde - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).