ETHYLENE GLYCOL MONOETHYL ETHER ACETATE

Mainterm	ETHYLENE GLYCOL MONOETHYL ETHER ACETATE
CAS Reg.No.(or other ID)	111-15-9
Regnum	175.105

From www.fda.gov

2D Structure
CID	8095
IUPAC Name	2-ethoxyethyl acetate
InChI	InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3
InChI Key	SVONRAPFKPVNKG-UHFFFAOYSA-N
Canonical SMILES	CCOCCOC(=O)C
Molecular Formula	C6H12O3
Wikipedia	2-ethoxyethyl acetate

From Pubchem

Property Name	Property Value
Molecular Weight	132.159
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	80.4
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A A A A A A A A A A A A A A A A A G g A A A A A A A A C g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A B A A A A A A A C 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 A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	35.5
Monoisotopic Mass	132.079
Exact Mass	132.079
XLogP3	None
XLogP3-AA	0.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9714
Human Intestinal Absorption	HIA+	0.9899
Caco-2 Permeability	Caco2+	0.6581
P-glycoprotein Substrate	Non-substrate	0.5235
P-glycoprotein Inhibitor	Non-inhibitor	0.8496
P-glycoprotein Inhibitor	Non-inhibitor	0.9664
Renal Organic Cation Transporter	Non-inhibitor	0.8676
Distribution
Subcellular localization	Mitochondria	0.7000
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8714
CYP450 2D6 Substrate	Non-substrate	0.8760
CYP450 3A4 Substrate	Non-substrate	0.6410
CYP450 1A2 Inhibitor	Non-inhibitor	0.7669
CYP450 2C9 Inhibitor	Non-inhibitor	0.9210
CYP450 2D6 Inhibitor	Non-inhibitor	0.9199
CYP450 2C19 Inhibitor	Non-inhibitor	0.9277
CYP450 3A4 Inhibitor	Non-inhibitor	0.9706
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8927
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9560
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8271
AMES Toxicity	AMES toxic	0.6195
Carcinogens	Non-carcinogens	0.5125
Fish Toxicity	High FHMT	0.5068
Tetrahymena Pyriformis Toxicity	Low TPT	0.8921
Honey Bee Toxicity	High HBT	0.6808
Biodegradation	Ready biodegradable	0.8245
Acute Oral Toxicity	III	0.8836
Carcinogenicity (Three-class)	Non-required	0.6199

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0016	LogS
Caco-2 Permeability	1.0427	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6587	LD50, mol/kg
Fish Toxicity	1.7495	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7450	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).