ALKANOLAMIDE OF COCONUT OIL FATTY ACIDS AND DIETHANOLAMINE

Mainterm	ALKANOLAMIDE OF COCONUT OIL FATTY ACIDS AND DIETHANOLAMINE
Doc Type	ASP
CAS Reg.No.(or other ID)	68603-42-9
Regnum	177.2800 176.180 176.210 173.322

From www.fda.gov

2D Structure
CID	75492608
IUPAC Name	2-(2,4-dichlorophenoxy)acetic acid;1,1,1,3,3,3-hexachloropropan-2-one;N-methylmethanamine
InChI	InChI=1S/C8H6Cl2O3.C3Cl6O.C2H7N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;4-2(5,6)1(10)3(7,8)9;1-3-2/h1-3H,4H2,(H,11,12);;3H,1-2H3
InChI Key	VSIOJDPUQMSMND-UHFFFAOYSA-N
Canonical SMILES	CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O.C(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Molecular Formula	C13H13Cl8NO4

From Pubchem

Property Name	Property Value
Molecular Weight	530.85
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Complexity	313.0
CACTVS Substructure Key Fingerprint	A A A D c c B y O A A H g 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 H g I Q C A A A C A a g k K Y y D o L A B g C I A K D S C A I C C A A g J U A I i I B O C 4 h N J i O F M x 6 C O C C k w B E L q A e A Q A A A A C A A A A C A C A A A Q A A A A Q A Q A A A A A A A A A A = =
Topological Polar Surface Area	75.6
Monoisotopic Mass	526.835
Exact Mass	530.829
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.6173
Human Intestinal Absorption	HIA+	0.8827
Caco-2 Permeability	Caco2-	0.5251
P-glycoprotein Substrate	Substrate	0.5452
P-glycoprotein Inhibitor	Non-inhibitor	0.8572
P-glycoprotein Inhibitor	Non-inhibitor	0.8683
Renal Organic Cation Transporter	Non-inhibitor	0.9095
Distribution
Subcellular localization	Mitochondria	0.8578
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8500
CYP450 2D6 Substrate	Non-substrate	0.8438
CYP450 3A4 Substrate	Substrate	0.5473
CYP450 1A2 Inhibitor	Non-inhibitor	0.7927
CYP450 2C9 Inhibitor	Non-inhibitor	0.7839
CYP450 2D6 Inhibitor	Non-inhibitor	0.9077
CYP450 2C19 Inhibitor	Non-inhibitor	0.7807
CYP450 3A4 Inhibitor	Non-inhibitor	0.7137
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8125
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9384
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8431
AMES Toxicity	Non AMES toxic	0.8704
Carcinogens	Non-carcinogens	0.8364
Fish Toxicity	High FHMT	0.9497
Tetrahymena Pyriformis Toxicity	High TPT	0.9992
Honey Bee Toxicity	Low HBT	0.5111
Biodegradation	Not ready biodegradable	0.8522
Acute Oral Toxicity	III	0.5448
Carcinogenicity (Three-class)	Non-required	0.6562

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3638	LogS
Caco-2 Permeability	0.4416	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8130	LD50, mol/kg
Fish Toxicity	0.5630	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6414	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenoxyacetic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Phenoxyacetic acid derivatives
Alternative Parents	Alkyl aryl ethers Alpha-chloroketones Phenol ethers Monocarboxylic acids and derivatives Hydrocarbon derivatives Aryl chlorides Dialkylamines Organic oxides Dichlorobenzenes Alkyl chlorides Phenoxy compounds Carboxylic acids Organochlorides
Molecular Framework	Not available
Substituents	Phenoxyacetate - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Alpha-haloketone - Alpha-chloroketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Ether - Monocarboxylic acid or derivatives - Amine - Alkyl halide - Hydrocarbon derivative - Alkyl chloride - Organonitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.