TRIETHYLENE GLYCOL BIS(2-ETHYLHEXANOATE)

Mainterm	TRIETHYLENE GLYCOL BIS(2-ETHYLHEXANOATE)
CAS Reg.No.(or other ID)	94-28-0
Regnum	175.105 176.180 176.210

From www.fda.gov

2D Structure
CID	7185
IUPAC Name	2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate
InChI	InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
InChI Key	FRQDZJMEHSJOPU-UHFFFAOYSA-N
Canonical SMILES	CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
Molecular Formula	C22H42O6
Wikipedia	triethylene glycol bis(2-ethylhexanoate)

From Pubchem

Property Name	Property Value
Molecular Weight	402.572
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	21
Complexity	349.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 D Q 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 E A A A A B A B I A A A A C A A A E A A A C A A G I y A A 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 = =
Topological Polar Surface Area	71.1
Monoisotopic Mass	402.298
Exact Mass	402.298
XLogP3	None
XLogP3-AA	5.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9644
Human Intestinal Absorption	HIA+	0.9652
Caco-2 Permeability	Caco2+	0.6098
P-glycoprotein Substrate	Non-substrate	0.5060
P-glycoprotein Inhibitor	Non-inhibitor	0.6516
P-glycoprotein Inhibitor	Non-inhibitor	0.7278
Renal Organic Cation Transporter	Non-inhibitor	0.8946
Distribution
Subcellular localization	Mitochondria	0.7213
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8838
CYP450 2D6 Substrate	Non-substrate	0.8790
CYP450 3A4 Substrate	Non-substrate	0.5819
CYP450 1A2 Inhibitor	Non-inhibitor	0.8885
CYP450 2C9 Inhibitor	Non-inhibitor	0.9115
CYP450 2D6 Inhibitor	Non-inhibitor	0.9218
CYP450 2C19 Inhibitor	Non-inhibitor	0.8805
CYP450 3A4 Inhibitor	Non-inhibitor	0.9058
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9443
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9332
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7993
AMES Toxicity	Non AMES toxic	0.6406
Carcinogens	Non-carcinogens	0.5379
Fish Toxicity	High FHMT	0.9291
Tetrahymena Pyriformis Toxicity	High TPT	0.9712
Honey Bee Toxicity	High HBT	0.6553
Biodegradation	Ready biodegradable	0.8595
Acute Oral Toxicity	IV	0.6510
Carcinogenicity (Three-class)	Non-required	0.6213

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8817	LogS
Caco-2 Permeability	0.7054	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6622	LD50, mol/kg
Fish Toxicity	0.7650	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7737	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Ether - Dialkyl ether - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.