MONOBUTYLTIN TRIS(2-ETHYLHEXOATE)

Mainterm	MONOBUTYLTIN TRIS(2-ETHYLHEXOATE)
CAS Reg.No.(or other ID)	23850-94-4
Regnum	175.300 177.2420

From www.fda.gov

2D Structure
CID	16684054
IUPAC Name	[butyl-bis(2-ethylhexanoyloxy)stannyl] 2-ethylhexanoate
InChI	InChI=1S/3C8H16O2.C4H9.Sn/c31-3-5-6-7(4-2)8(9)10;1-3-4-2;/h37H,3-6H2,1-2H3,(H,9,10);1,3-4H2,2H3;/q;;;;+3/p-3
InChI Key	GVKORIDPEBYOFR-UHFFFAOYSA-K
Canonical SMILES	CCCCC(CC)C(=O)O[Sn](CCCC)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
Molecular Formula	C28H54O6Sn

From Pubchem

Property Name	Property Value
Molecular Weight	605.444
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	24
Complexity	520.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O 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 A A A A A A A A A A A A A A G g A A A A A A D Q C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y A A 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 A A A A = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	606.294
Exact Mass	606.294
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	35
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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+	0.9816
Human Intestinal Absorption	HIA+	0.9655
Caco-2 Permeability	Caco2-	0.5099
P-glycoprotein Substrate	Non-substrate	0.6809
P-glycoprotein Inhibitor	Non-inhibitor	0.7946
P-glycoprotein Inhibitor	Non-inhibitor	0.8673
Renal Organic Cation Transporter	Non-inhibitor	0.9329
Distribution
Subcellular localization	Mitochondria	0.6780
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8845
CYP450 2D6 Substrate	Non-substrate	0.8632
CYP450 3A4 Substrate	Non-substrate	0.5546
CYP450 1A2 Inhibitor	Non-inhibitor	0.8186
CYP450 2C9 Inhibitor	Non-inhibitor	0.8502
CYP450 2D6 Inhibitor	Non-inhibitor	0.9171
CYP450 2C19 Inhibitor	Non-inhibitor	0.8324
CYP450 3A4 Inhibitor	Non-inhibitor	0.9220
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9407
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8412
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8815
AMES Toxicity	Non AMES toxic	0.9067
Carcinogens	Carcinogens	0.6278
Fish Toxicity	High FHMT	0.9757
Tetrahymena Pyriformis Toxicity	High TPT	0.9984
Honey Bee Toxicity	High HBT	0.7802
Biodegradation	Not ready biodegradable	0.6581
Acute Oral Toxicity	III	0.5037
Carcinogenicity (Three-class)	Non-required	0.6362

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0721	LogS
Caco-2 Permeability	0.2809	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6392	LD50, mol/kg
Fish Toxicity	0.5723	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9438	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Branched fatty acids Organic oxides Organic cations Carboxylic acids Organo-post-transition metal compounds Carboxylic acid salts
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Branched fatty acid - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Carbonyl group - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.