DI(N-OCTYL)TIN S,S'-BIS(ISOOCTYLMERCAPTOACETATE)

Mainterm	DI(N-OCTYL)TIN S,S'-BIS(ISOOCTYLMERCAPTOACETATE)
CAS Reg.No.(or other ID)	26401-97-8
Regnum	178.2650

From www.fda.gov

2D Structure
CID	14029260
IUPAC Name	6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate
InChI	InChI=1S/2C10H20O2S.2C8H17.Sn/c21-9(2)6-4-3-5-7-12-10(11)8-13;21-3-5-7-8-6-4-2;/h29,13H,3-8H2,1-2H3;21,3-8H2,2H3;/q;;;;+2/p-2
InChI Key	HLRRSFOQAFMOTJ-UHFFFAOYSA-L
Canonical SMILES	CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
Molecular Formula	C36H72O4S2Sn
Wikipedia	dioctyltin di(isooctyl thioglycolate)

From Pubchem

Property Name	Property Value
Molecular Weight	751.798
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	34
Complexity	591.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 O A M 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	103.0
Monoisotopic Mass	752.389
Exact Mass	752.389
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	43
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+	0.9351
Human Intestinal Absorption	HIA+	0.9709
Caco-2 Permeability	Caco2-	0.5076
P-glycoprotein Substrate	Non-substrate	0.5104
P-glycoprotein Inhibitor	Non-inhibitor	0.7236
P-glycoprotein Inhibitor	Non-inhibitor	0.9568
Renal Organic Cation Transporter	Non-inhibitor	0.9143
Distribution
Subcellular localization	Mitochondria	0.6605
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8210
CYP450 2D6 Substrate	Non-substrate	0.8668
CYP450 3A4 Substrate	Non-substrate	0.5425
CYP450 1A2 Inhibitor	Non-inhibitor	0.8443
CYP450 2C9 Inhibitor	Non-inhibitor	0.8059
CYP450 2D6 Inhibitor	Non-inhibitor	0.8991
CYP450 2C19 Inhibitor	Non-inhibitor	0.7824
CYP450 3A4 Inhibitor	Non-inhibitor	0.8478
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9320
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9542
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7733
AMES Toxicity	Non AMES toxic	0.8529
Carcinogens	Carcinogens	0.5690
Fish Toxicity	High FHMT	0.9932
Tetrahymena Pyriformis Toxicity	High TPT	0.9615
Honey Bee Toxicity	High HBT	0.7699
Biodegradation	Not ready biodegradable	0.7150
Acute Oral Toxicity	III	0.6325
Carcinogenicity (Three-class)	Non-required	0.6846

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0064	LogS
Caco-2 Permeability	0.6815	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8031	LD50, mol/kg
Fish Toxicity	0.8502	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6254	pIGC50, ug/L

From admetSAR

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