DIETHYLENE GLYCOL MONOBUTYL ETHER ACETATE

Mainterm	DIETHYLENE GLYCOL MONOBUTYL ETHER ACETATE
CAS Reg.No.(or other ID)	124-17-4
Regnum	175.105

From www.fda.gov

2D Structure
CID	31288
IUPAC Name	2-(2-butoxyethoxy)ethyl acetate
InChI	InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3
InChI Key	VXQBJTKSVGFQOL-UHFFFAOYSA-N
Canonical SMILES	CCCCOCCOCCOC(=O)C
Molecular Formula	C10H20O4
Wikipedia	diethylene glycol monobutyl ether acetate

From Pubchem

Property Name	Property Value
Molecular Weight	204.266
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Complexity	136.0
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 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	44.8
Monoisotopic Mass	204.136
Exact Mass	204.136
XLogP3	None
XLogP3-AA	1.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9645
Human Intestinal Absorption	HIA+	0.9828
Caco-2 Permeability	Caco2+	0.6633
P-glycoprotein Substrate	Non-substrate	0.5092
P-glycoprotein Inhibitor	Non-inhibitor	0.7983
P-glycoprotein Inhibitor	Non-inhibitor	0.9020
Renal Organic Cation Transporter	Non-inhibitor	0.8694
Distribution
Subcellular localization	Mitochondria	0.6625
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8859
CYP450 2D6 Substrate	Non-substrate	0.8694
CYP450 3A4 Substrate	Non-substrate	0.6085
CYP450 1A2 Inhibitor	Non-inhibitor	0.8537
CYP450 2C9 Inhibitor	Non-inhibitor	0.9268
CYP450 2D6 Inhibitor	Non-inhibitor	0.9187
CYP450 2C19 Inhibitor	Non-inhibitor	0.9247
CYP450 3A4 Inhibitor	Non-inhibitor	0.9386
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9196
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9448
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8014
AMES Toxicity	Non AMES toxic	0.7431
Carcinogens	Non-carcinogens	0.5882
Fish Toxicity	High FHMT	0.8803
Tetrahymena Pyriformis Toxicity	High TPT	0.8903
Honey Bee Toxicity	High HBT	0.6619
Biodegradation	Ready biodegradable	0.9135
Acute Oral Toxicity	IV	0.6998
Carcinogenicity (Three-class)	Non-required	0.6496

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5325	LogS
Caco-2 Permeability	0.8101	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5286	LD50, mol/kg
Fish Toxicity	0.8622	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2933	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).