DIISONONYL PHTHALATE

From www.fda.gov

2D Structure
CID	590836
IUPAC Name	bis(7-methyloctyl) benzene-1,2-dicarboxylate
InChI	InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChI Key	HBGGXOJOCNVPFY-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
Molecular Formula	C26H42O4
Wikipedia	diisononylphthalate

From Pubchem

Property Name	Property Value
Molecular Weight	418.618
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	18
Complexity	416.0
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 f L y O 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	418.308
Exact Mass	418.308
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
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+	0.9270
Human Intestinal Absorption	HIA+	0.9547
Caco-2 Permeability	Caco2+	0.6810
P-glycoprotein Substrate	Non-substrate	0.5117
P-glycoprotein Inhibitor	Non-inhibitor	0.7375
P-glycoprotein Inhibitor	Non-inhibitor	0.6907
Renal Organic Cation Transporter	Non-inhibitor	0.8189
Distribution
Subcellular localization	Mitochondria	0.9107
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8328
CYP450 2D6 Substrate	Non-substrate	0.8727
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Non-inhibitor	0.7392
CYP450 2C9 Inhibitor	Non-inhibitor	0.7591
CYP450 2D6 Inhibitor	Non-inhibitor	0.8986
CYP450 2C19 Inhibitor	Non-inhibitor	0.7283
CYP450 3A4 Inhibitor	Non-inhibitor	0.7913
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8125
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9078
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8010
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7411
Fish Toxicity	High FHMT	0.9962
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	High HBT	0.5694
Biodegradation	Ready biodegradable	0.5383
Acute Oral Toxicity	IV	0.7863
Carcinogenicity (Three-class)	Warning	0.5066

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-6.5776	LogS
Caco-2 Permeability	1.0364	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1979	LD50, mol/kg
Fish Toxicity	-0.0759	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.1100	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.