DODECYL PHTHALATE

From www.fda.gov

2D Structure
CID	88948
IUPAC Name	2-dodecoxycarbonylbenzoic acid
InChI	InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-24-20(23)18-15-12-11-14-17(18)19(21)22/h11-12,14-15H,2-10,13,16H2,1H3,(H,21,22)
InChI Key	WGQVJOPQTOUKDI-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
Molecular Formula	C20H30O4
Wikipedia	dodecyl phthalate

From Pubchem

Property Name	Property Value
Molecular Weight	334.456
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	14
Complexity	354.0
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 A A A A A A A A A A A B A A A A G g A A C A A A D A C g m A I y C I A A B g 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 c Q A k w A E I u 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	63.6
Monoisotopic Mass	334.214
Exact Mass	334.214
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9202
Human Intestinal Absorption	HIA+	0.9601
Caco-2 Permeability	Caco2+	0.6673
P-glycoprotein Substrate	Non-substrate	0.5187
P-glycoprotein Inhibitor	Non-inhibitor	0.8592
P-glycoprotein Inhibitor	Non-inhibitor	0.8913
Renal Organic Cation Transporter	Non-inhibitor	0.8509
Distribution
Subcellular localization	Mitochondria	0.9027
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8016
CYP450 2D6 Substrate	Non-substrate	0.8944
CYP450 3A4 Substrate	Non-substrate	0.6466
CYP450 1A2 Inhibitor	Non-inhibitor	0.7190
CYP450 2C9 Inhibitor	Non-inhibitor	0.8402
CYP450 2D6 Inhibitor	Non-inhibitor	0.8810
CYP450 2C19 Inhibitor	Non-inhibitor	0.7771
CYP450 3A4 Inhibitor	Non-inhibitor	0.8724
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8916
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9177
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7812
AMES Toxicity	Non AMES toxic	0.9632
Carcinogens	Non-carcinogens	0.8455
Fish Toxicity	High FHMT	0.9869
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	Low HBT	0.5000
Biodegradation	Ready biodegradable	0.8880
Acute Oral Toxicity	III	0.7958
Carcinogenicity (Three-class)	Non-required	0.5920

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.4156	LogS
Caco-2 Permeability	0.8197	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5343	LD50, mol/kg
Fish Toxicity	0.6338	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.9213	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 Benzoic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - 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.