TRIETHYLENE GLYCOL DIBENZOATE

Mainterm	TRIETHYLENE GLYCOL DIBENZOATE
CAS Reg.No.(or other ID)	120-56-9
Regnum	175.105

From www.fda.gov

2D Structure
CID	67123
IUPAC Name	2-[2-(2-benzoyloxyethoxy)ethoxy]ethyl benzoate
InChI	InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2
InChI Key	AHSGHEXYEABOKT-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C(=O)OCCOCCOCCOC(=O)C2=CC=CC=C2
Molecular Formula	C20H22O6
Wikipedia	triethylene glycol dibenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	358.39
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Complexity	361.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 w Y A A A A A A A A A A B Q A A A G g A A A A A A D A C g m A I w C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g J J j K A N R i C M Q A k w A E K q Y e I y C C 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	358.142
Exact Mass	358.142
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.9507
Human Intestinal Absorption	HIA+	0.9495
Caco-2 Permeability	Caco2+	0.5551
P-glycoprotein Substrate	Non-substrate	0.5561
P-glycoprotein Inhibitor	Non-inhibitor	0.5550
P-glycoprotein Inhibitor	Non-inhibitor	0.5749
Renal Organic Cation Transporter	Non-inhibitor	0.6843
Distribution
Subcellular localization	Mitochondria	0.8759
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8498
CYP450 2D6 Substrate	Non-substrate	0.9077
CYP450 3A4 Substrate	Non-substrate	0.6861
CYP450 1A2 Inhibitor	Non-inhibitor	0.7654
CYP450 2C9 Inhibitor	Inhibitor	0.6491
CYP450 2D6 Inhibitor	Non-inhibitor	0.9294
CYP450 2C19 Inhibitor	Inhibitor	0.6112
CYP450 3A4 Inhibitor	Non-inhibitor	0.8939
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6481
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8418
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7640
AMES Toxicity	Non AMES toxic	0.7942
Carcinogens	Non-carcinogens	0.8478
Fish Toxicity	High FHMT	0.9814
Tetrahymena Pyriformis Toxicity	High TPT	0.9993
Honey Bee Toxicity	High HBT	0.5338
Biodegradation	Ready biodegradable	0.5800
Acute Oral Toxicity	III	0.8302
Carcinogenicity (Three-class)	Non-required	0.5812

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8251	LogS
Caco-2 Permeability	0.7580	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0146	LD50, mol/kg
Fish Toxicity	0.7005	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3059	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Organic oxides Benzoyl derivatives Dicarboxylic acids and derivatives Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.