TRIETHYLENE GLYCOL DIACETATE

Mainterm	TRIETHYLENE GLYCOL DIACETATE
CAS Reg.No.(or other ID)	111-21-7
Regnum	177.1200

From www.fda.gov

2D Structure
CID	8098
IUPAC Name	2-[2-(2-acetyloxyethoxy)ethoxy]ethyl acetate
InChI	InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3
InChI Key	OVOUKWFJRHALDD-UHFFFAOYSA-N
Canonical SMILES	CC(=O)OCCOCCOCCOC(=O)C
Molecular Formula	C10H18O6
Wikipedia	triethylene glycol diacetate

From Pubchem

Property Name	Property Value
Molecular Weight	234.248
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Complexity	182.0
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	71.1
Monoisotopic Mass	234.11
Exact Mass	234.11
XLogP3	None
XLogP3-AA	-0.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9673
Human Intestinal Absorption	HIA+	0.8766
Caco-2 Permeability	Caco2+	0.5649
P-glycoprotein Substrate	Non-substrate	0.5611
P-glycoprotein Inhibitor	Non-inhibitor	0.8009
P-glycoprotein Inhibitor	Non-inhibitor	0.8168
Renal Organic Cation Transporter	Non-inhibitor	0.8413
Distribution
Subcellular localization	Mitochondria	0.8135
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8711
CYP450 2D6 Substrate	Non-substrate	0.8814
CYP450 3A4 Substrate	Non-substrate	0.6113
CYP450 1A2 Inhibitor	Non-inhibitor	0.9110
CYP450 2C9 Inhibitor	Non-inhibitor	0.9077
CYP450 2D6 Inhibitor	Non-inhibitor	0.9318
CYP450 2C19 Inhibitor	Non-inhibitor	0.9358
CYP450 3A4 Inhibitor	Non-inhibitor	0.9585
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9569
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9189
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8592
AMES Toxicity	AMES toxic	0.7347
Carcinogens	Non-carcinogens	0.6540
Fish Toxicity	High FHMT	0.8554
Tetrahymena Pyriformis Toxicity	High TPT	0.8920
Honey Bee Toxicity	High HBT	0.6272
Biodegradation	Ready biodegradable	0.8114
Acute Oral Toxicity	IV	0.6492
Carcinogenicity (Three-class)	Non-required	0.7159

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8558	LogS
Caco-2 Permeability	0.5489	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4846	LD50, mol/kg
Fish Toxicity	1.0755	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0534	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.