ETHYL PHTHALYL ETHYL GLYCOLATE

Mainterm	ETHYL PHTHALYL ETHYL GLYCOLATE
CAS Reg.No.(or other ID)	84-72-0
Regnum	175.105 175.300 175.320 181.27

From www.fda.gov

2D Structure
CID	6785
IUPAC Name	2-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl benzene-1,2-dicarboxylate
InChI	InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3
InChI Key	PZBLUWVMZMXIKZ-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC
Molecular Formula	C14H16O6
Wikipedia	ethoxycarbonylmethyl ethyl phthalate

From Pubchem

Property Name	Property Value
Molecular Weight	280.276
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Complexity	352.0
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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A I C A A A k A A A I i A F A C M g J J j K A N R y C M Q A k w A E K q Y f L y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	280.095
Exact Mass	280.095
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9382
Human Intestinal Absorption	HIA+	0.9613
Caco-2 Permeability	Caco2+	0.6187
P-glycoprotein Substrate	Non-substrate	0.5742
P-glycoprotein Inhibitor	Non-inhibitor	0.6431
P-glycoprotein Inhibitor	Non-inhibitor	0.9222
Renal Organic Cation Transporter	Non-inhibitor	0.8952
Distribution
Subcellular localization	Mitochondria	0.9188
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8725
CYP450 2D6 Substrate	Non-substrate	0.9008
CYP450 3A4 Substrate	Non-substrate	0.6378
CYP450 1A2 Inhibitor	Inhibitor	0.5095
CYP450 2C9 Inhibitor	Non-inhibitor	0.6335
CYP450 2D6 Inhibitor	Non-inhibitor	0.8942
CYP450 2C19 Inhibitor	Non-inhibitor	0.5418
CYP450 3A4 Inhibitor	Non-inhibitor	0.8763
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5087
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9764
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8409
AMES Toxicity	Non AMES toxic	0.8726
Carcinogens	Non-carcinogens	0.6469
Fish Toxicity	High FHMT	0.9331
Tetrahymena Pyriformis Toxicity	High TPT	0.9628
Honey Bee Toxicity	High HBT	0.5146
Biodegradation	Ready biodegradable	0.6449
Acute Oral Toxicity	IV	0.7181
Carcinogenicity (Three-class)	Non-required	0.5744

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9338	LogS
Caco-2 Permeability	0.7675	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4180	LD50, mol/kg
Fish Toxicity	1.5369	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1844	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 Tricarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Benzoyl derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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.