ETHYLENE GLYCOL MONOBUTYL ETHER ACETATE

Mainterm	ETHYLENE GLYCOL MONOBUTYL ETHER ACETATE
CAS Reg.No.(or other ID)	112-07-2
Regnum	175.105

From www.fda.gov

2D Structure
CID	8160
IUPAC Name	2-butoxyethyl acetate
InChI	InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3
InChI Key	NQBXSWAWVZHKBZ-UHFFFAOYSA-N
Canonical SMILES	CCCCOCCOC(=O)C
Molecular Formula	C8H16O3
Wikipedia	ethylene glycol monobutyl ether acetate

From Pubchem

Property Name	Property Value
Molecular Weight	160.213
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	102.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 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 C 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 E 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	160.11
Exact Mass	160.11
XLogP3	None
XLogP3-AA	1.2
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+	0.9731
Human Intestinal Absorption	HIA+	0.9948
Caco-2 Permeability	Caco2+	0.6988
P-glycoprotein Substrate	Non-substrate	0.5263
P-glycoprotein Inhibitor	Non-inhibitor	0.8018
P-glycoprotein Inhibitor	Non-inhibitor	0.9034
Renal Organic Cation Transporter	Non-inhibitor	0.8606
Distribution
Subcellular localization	Mitochondria	0.6307
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8841
CYP450 2D6 Substrate	Non-substrate	0.8668
CYP450 3A4 Substrate	Non-substrate	0.6416
CYP450 1A2 Inhibitor	Non-inhibitor	0.7842
CYP450 2C9 Inhibitor	Non-inhibitor	0.9263
CYP450 2D6 Inhibitor	Non-inhibitor	0.9198
CYP450 2C19 Inhibitor	Non-inhibitor	0.9244
CYP450 3A4 Inhibitor	Non-inhibitor	0.9558
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9227
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9421
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7849
AMES Toxicity	Non AMES toxic	0.8135
Carcinogens	Non-carcinogens	0.5170
Fish Toxicity	High FHMT	0.8440
Tetrahymena Pyriformis Toxicity	High TPT	0.8478
Honey Bee Toxicity	High HBT	0.6626
Biodegradation	Ready biodegradable	0.8650
Acute Oral Toxicity	III	0.6460
Carcinogenicity (Three-class)	Non-required	0.6141

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3585	LogS
Caco-2 Permeability	1.0240	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5828	LD50, mol/kg
Fish Toxicity	0.9664	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1971	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).