DIMETHYLTIN BIS(2-ETHYLHEXYL MERCAPTOACETATE)

Mainterm	DIMETHYLTIN BIS(2-ETHYLHEXYL MERCAPTOACETATE)
CAS Reg.No.(or other ID)	57583-35-4
Regnum	178.2010

From www.fda.gov

2D Structure
CID	9576130
IUPAC Name	2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dimethylstannyl]sulfanylacetate
InChI	InChI=1S/2C10H20O2S.2CH3.Sn/c21-3-5-6-9(4-2)7-12-10(11)8-13;;;/h29,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2
InChI Key	YAHBZWSDRFSFOO-UHFFFAOYSA-L
Canonical SMILES	CCCCC(CC)COC(=O)CS[Sn](C)(C)SCC(=O)OCC(CC)CCCC
Molecular Formula	C22H44O4S2Sn

From Pubchem

Property Name	Property Value
Molecular Weight	555.42
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	20
Complexity	409.0
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	103.0
Monoisotopic Mass	556.17
Exact Mass	556.17
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9304
Human Intestinal Absorption	HIA+	0.9486
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Non-substrate	0.5069
P-glycoprotein Inhibitor	Non-inhibitor	0.7308
P-glycoprotein Inhibitor	Non-inhibitor	0.9379
Renal Organic Cation Transporter	Non-inhibitor	0.9019
Distribution
Subcellular localization	Mitochondria	0.6722
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8285
CYP450 2D6 Substrate	Non-substrate	0.8640
CYP450 3A4 Substrate	Non-substrate	0.5250
CYP450 1A2 Inhibitor	Non-inhibitor	0.8472
CYP450 2C9 Inhibitor	Non-inhibitor	0.8084
CYP450 2D6 Inhibitor	Non-inhibitor	0.9075
CYP450 2C19 Inhibitor	Non-inhibitor	0.7815
CYP450 3A4 Inhibitor	Non-inhibitor	0.8875
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9494
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9544
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7719
AMES Toxicity	Non AMES toxic	0.8454
Carcinogens	Carcinogens	0.5280
Fish Toxicity	High FHMT	0.9882
Tetrahymena Pyriformis Toxicity	High TPT	0.9175
Honey Bee Toxicity	High HBT	0.7675
Biodegradation	Not ready biodegradable	0.7194
Acute Oral Toxicity	III	0.6443
Carcinogenicity (Three-class)	Non-required	0.7000

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7514	LogS
Caco-2 Permeability	0.7195	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8109	LD50, mol/kg
Fish Toxicity	1.0455	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7341	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.