DI-2-ETHYLHEXYL TEREPHTHALATE

Mainterm	DI-2-ETHYLHEXYL TEREPHTHALATE
CAS Reg.No.(or other ID)	6422-86-2
Regnum	177.1210

From www.fda.gov

2D Structure
CID	22932
IUPAC Name	bis(2-ethylhexyl) benzene-1,4-dicarboxylate
InChI	InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChI Key	RWPICVVBGZBXNA-UHFFFAOYSA-N
Canonical SMILES	CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC
Molecular Formula	C24H38O4
Wikipedia	diethylhexyl terephthalate

From Pubchem

Property Name	Property Value
Molecular Weight	390.564
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	16
Complexity	386.0
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 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 Q C g m A I y 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 I J j K A N R i C M Q A k w A E I q Y e I y D C O Q A A 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 = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	390.277
Exact Mass	390.277
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+	0.9384
Human Intestinal Absorption	HIA+	0.9812
Caco-2 Permeability	Caco2+	0.7053
P-glycoprotein Substrate	Non-substrate	0.5070
P-glycoprotein Inhibitor	Non-inhibitor	0.8141
P-glycoprotein Inhibitor	Non-inhibitor	0.5652
Renal Organic Cation Transporter	Non-inhibitor	0.8375
Distribution
Subcellular localization	Mitochondria	0.7883
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8573
CYP450 2D6 Substrate	Non-substrate	0.8839
CYP450 3A4 Substrate	Non-substrate	0.6233
CYP450 1A2 Inhibitor	Non-inhibitor	0.7991
CYP450 2C9 Inhibitor	Non-inhibitor	0.7470
CYP450 2D6 Inhibitor	Non-inhibitor	0.8465
CYP450 2C19 Inhibitor	Non-inhibitor	0.7345
CYP450 3A4 Inhibitor	Non-inhibitor	0.8230
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7412
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9040
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8221
AMES Toxicity	Non AMES toxic	0.9215
Carcinogens	Non-carcinogens	0.6768
Fish Toxicity	High FHMT	0.9945
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	High HBT	0.6574
Biodegradation	Ready biodegradable	0.6635
Acute Oral Toxicity	IV	0.6455
Carcinogenicity (Three-class)	Non-required	0.5133

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.7103	LogS
Caco-2 Permeability	0.9991	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3856	LD50, mol/kg
Fish Toxicity	0.0499	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.4353	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	p-Phthalate esters
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Organic oxides Organooxygen compounds P-phthalic acid and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Benzoic acid esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.