BIS(BUTOXYCARBONYLETHYL)TIN DICHLORIDE

Mainterm	BIS(BUTOXYCARBONYLETHYL)TIN DICHLORIDE
CAS Reg.No.(or other ID)	61470-33-5
Regnum

From www.fda.gov

2D Structure
CID	93333
IUPAC Name	butyl 3-[(3-butoxy-3-oxopropyl)-dichlorostannyl]propanoate
InChI	InChI=1S/2C7H13O2.2ClH.Sn/c21-3-5-6-9-7(8)4-2;;;/h22-6H2,1H3;2*1H;/q;;;;+2/p-2
InChI Key	XMGWLFYKLMZYEI-UHFFFAOYSA-L
Canonical SMILES	CCCCOC(=O)CC[Sn](CCC(=O)OCCCC)(Cl)Cl
Molecular Formula	C14H26Cl2O4Sn

From Pubchem

Property Name	Property Value
Molecular Weight	447.968
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	14
Complexity	283.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A 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 A A A A A A C A C g g A I 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 E A A A A A A A A A A A A C A A A E 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 A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	448.023
Exact Mass	448.023
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.9598
Human Intestinal Absorption	HIA+	0.9804
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Non-substrate	0.5570
P-glycoprotein Inhibitor	Non-inhibitor	0.8199
P-glycoprotein Inhibitor	Non-inhibitor	0.9650
Renal Organic Cation Transporter	Non-inhibitor	0.9025
Distribution
Subcellular localization	Mitochondria	0.7826
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8443
CYP450 2D6 Substrate	Non-substrate	0.8490
CYP450 3A4 Substrate	Non-substrate	0.5499
CYP450 1A2 Inhibitor	Non-inhibitor	0.7419
CYP450 2C9 Inhibitor	Non-inhibitor	0.8018
CYP450 2D6 Inhibitor	Non-inhibitor	0.8960
CYP450 2C19 Inhibitor	Non-inhibitor	0.7437
CYP450 3A4 Inhibitor	Non-inhibitor	0.9245
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9273
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9277
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7934
AMES Toxicity	Non AMES toxic	0.8432
Carcinogens	Carcinogens	0.6123
Fish Toxicity	High FHMT	0.9863
Tetrahymena Pyriformis Toxicity	High TPT	0.9969
Honey Bee Toxicity	High HBT	0.6019
Biodegradation	Not ready biodegradable	0.8231
Acute Oral Toxicity	III	0.7096
Carcinogenicity (Three-class)	Non-required	0.6038

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9886	LogS
Caco-2 Permeability	0.5962	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3555	LD50, mol/kg
Fish Toxicity	0.6621	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9107	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 Metal alkyl halides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Carboxylic acid ester - Dialkyltin salt - Metal alkyl halide - Organic metal salt - Dialkyltin - Carbonyl group - Organic tin salt - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Organic oxide - Organic oxygen compound - 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.