DIETHYLENE GLYCOL MONOETHYL ETHER ACETATE

Mainterm	DIETHYLENE GLYCOL MONOETHYL ETHER ACETATE
CAS Reg.No.(or other ID)	112-15-2
Regnum	175.105

From www.fda.gov

2D Structure
CID	8165
IUPAC Name	2-(2-ethoxyethoxy)ethyl acetate
InChI	InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3
InChI Key	FPZWZCWUIYYYBU-UHFFFAOYSA-N
Canonical SMILES	CCOCCOCCOC(=O)C
Molecular Formula	C8H16O4
Wikipedia	diethylene glycol monoethyl ether acetate

From Pubchem

Property Name	Property Value
Molecular Weight	176.212
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	114.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O 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	44.8
Monoisotopic Mass	176.105
Exact Mass	176.105
XLogP3	None
XLogP3-AA	0.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9542
Human Intestinal Absorption	HIA+	0.9719
Caco-2 Permeability	Caco2+	0.6315
P-glycoprotein Substrate	Non-substrate	0.5275
P-glycoprotein Inhibitor	Non-inhibitor	0.8284
P-glycoprotein Inhibitor	Non-inhibitor	0.9174
Renal Organic Cation Transporter	Non-inhibitor	0.8574
Distribution
Subcellular localization	Mitochondria	0.7092
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8831
CYP450 2D6 Substrate	Non-substrate	0.8766
CYP450 3A4 Substrate	Non-substrate	0.6146
CYP450 1A2 Inhibitor	Non-inhibitor	0.8620
CYP450 2C9 Inhibitor	Non-inhibitor	0.9206
CYP450 2D6 Inhibitor	Non-inhibitor	0.9109
CYP450 2C19 Inhibitor	Non-inhibitor	0.9366
CYP450 3A4 Inhibitor	Non-inhibitor	0.9559
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9062
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9384
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8144
AMES Toxicity	Non AMES toxic	0.5225
Carcinogens	Non-carcinogens	0.6006
Fish Toxicity	High FHMT	0.7946
Tetrahymena Pyriformis Toxicity	High TPT	0.7834
Honey Bee Toxicity	High HBT	0.6827
Biodegradation	Ready biodegradable	0.8681
Acute Oral Toxicity	IV	0.6083
Carcinogenicity (Three-class)	Non-required	0.6998

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9122	LogS
Caco-2 Permeability	0.7291	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4252	LD50, mol/kg
Fish Toxicity	1.3844	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1831	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).