MONOMETHYLTIN TRIS(2-ETHYLHEXYL MERCAPTOACETATE)

Mainterm	MONOMETHYLTIN TRIS(2-ETHYLHEXYL MERCAPTOACETATE)
CAS Reg.No.(or other ID)	57583-34-3
Regnum	178.2010

From www.fda.gov

2D Structure
CID	94580
IUPAC Name	2-ethylhexyl 2-[bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-methylstannyl]sulfanylacetate
InChI	InChI=1S/3C10H20O2S.CH3.Sn/c31-3-5-6-9(4-2)7-12-10(11)8-13;;/h39,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3
InChI Key	ACRNSUGLVQJCOM-UHFFFAOYSA-K
Canonical SMILES	CCCCC(CC)COC(=O)CS[Sn](C)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC
Molecular Formula	C31H60O6S3Sn

From Pubchem

Property Name	Property Value
Molecular Weight	743.705
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	30
Complexity	608.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O A B g 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 Q A A A A A D Q C k w A K C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A A A A I A A A A C A A A E A A A A A A G A w 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	155.0
Monoisotopic Mass	744.257
Exact Mass	744.257
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	41
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+	0.9516
Human Intestinal Absorption	HIA+	0.9557
Caco-2 Permeability	Caco2-	0.5057
P-glycoprotein Substrate	Non-substrate	0.6433
P-glycoprotein Inhibitor	Non-inhibitor	0.7591
P-glycoprotein Inhibitor	Non-inhibitor	0.8792
Renal Organic Cation Transporter	Non-inhibitor	0.9093
Distribution
Subcellular localization	Mitochondria	0.7186
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8436
CYP450 2D6 Substrate	Non-substrate	0.8742
CYP450 3A4 Substrate	Non-substrate	0.5723
CYP450 1A2 Inhibitor	Non-inhibitor	0.8231
CYP450 2C9 Inhibitor	Non-inhibitor	0.8026
CYP450 2D6 Inhibitor	Non-inhibitor	0.9057
CYP450 2C19 Inhibitor	Non-inhibitor	0.7594
CYP450 3A4 Inhibitor	Non-inhibitor	0.8375
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8669
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9118
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8128
AMES Toxicity	Non AMES toxic	0.8943
Carcinogens	Non-carcinogens	0.5061
Fish Toxicity	High FHMT	0.9909
Tetrahymena Pyriformis Toxicity	High TPT	0.9889
Honey Bee Toxicity	High HBT	0.8283
Biodegradation	Not ready biodegradable	0.7604
Acute Oral Toxicity	III	0.7390
Carcinogenicity (Three-class)	Non-required	0.7132

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0051	LogS
Caco-2 Permeability	0.6394	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7762	LD50, mol/kg
Fish Toxicity	0.9013	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1764	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Sulfenyl compounds Organic tin salts Hydrocarbon derivatives Organic oxides Monoalkyltins Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tricarboxylic acid or derivatives - Carboxylic acid ester - Sulfenyl compound - Organic metal salt - Carbonyl group - Organic tin salt - Monoalkyltin - Organic salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Organic oxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.