DIDECYL PHTHALATE

From www.fda.gov

2D Structure
CID	6788
IUPAC Name	didecyl benzene-1,2-dicarboxylate
InChI	InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChI Key	PGIBJVOPLXHHGS-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC
Molecular Formula	C28H46O4
Wikipedia	didecyl phthalate

From Pubchem

Property Name	Property Value
Molecular Weight	446.672
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	22
Complexity	420.0
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 A 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 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	52.6
Monoisotopic Mass	446.34
Exact Mass	446.34
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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+	0.9455
Human Intestinal Absorption	HIA+	0.9770
Caco-2 Permeability	Caco2+	0.7002
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.7542
P-glycoprotein Inhibitor	Non-inhibitor	0.8654
Renal Organic Cation Transporter	Non-inhibitor	0.8266
Distribution
Subcellular localization	Mitochondria	0.8914
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8622
CYP450 2D6 Substrate	Non-substrate	0.8757
CYP450 3A4 Substrate	Non-substrate	0.5960
CYP450 1A2 Inhibitor	Non-inhibitor	0.6448
CYP450 2C9 Inhibitor	Non-inhibitor	0.8318
CYP450 2D6 Inhibitor	Non-inhibitor	0.8275
CYP450 2C19 Inhibitor	Non-inhibitor	0.6765
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6788
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8980
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7517
AMES Toxicity	Non AMES toxic	0.9504
Carcinogens	Non-carcinogens	0.7741
Fish Toxicity	High FHMT	0.9924
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	High HBT	0.5227
Biodegradation	Ready biodegradable	0.7764
Acute Oral Toxicity	IV	0.6802
Carcinogenicity (Three-class)	Warning	0.5091

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.7280	LogS
Caco-2 Permeability	0.9491	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.0217	LD50, mol/kg
Fish Toxicity	0.0302	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8389	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 Organooxygen compounds Benzoyl derivatives Dicarboxylic acids and derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	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 benzoic acid esters. These are ester derivatives of benzoic acid.