BUTOXYCARBONYLETHYLTIN TRICHLORIDE

Mainterm	BUTOXYCARBONYLETHYLTIN TRICHLORIDE
CAS Reg.No.(or other ID)	61470-34-6
Regnum

From www.fda.gov

2D Structure
CID	109089
IUPAC Name	butyl 3-trichlorostannylpropanoate
InChI	InChI=1S/C7H13O2.3ClH.Sn/c1-3-5-6-9-7(8)4-2;;;;/h2-6H2,1H3;3*1H;/q;;;;+3/p-3
InChI Key	KKIZJTLMVRCRAA-UHFFFAOYSA-K
Canonical SMILES	CCCCOC(=O)CC[Sn](Cl)(Cl)Cl
Molecular Formula	C7H13Cl3O2Sn

From Pubchem

Property Name	Property Value
Molecular Weight	354.239
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	158.0
CACTVS Substructure Key Fingerprint	A A A D c c B g M 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	26.3
Monoisotopic Mass	353.9
Exact Mass	353.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9772
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5344
P-glycoprotein Substrate	Non-substrate	0.7115
P-glycoprotein Inhibitor	Non-inhibitor	0.8885
P-glycoprotein Inhibitor	Non-inhibitor	0.9457
Renal Organic Cation Transporter	Non-inhibitor	0.8746
Distribution
Subcellular localization	Mitochondria	0.7244
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8192
CYP450 2D6 Substrate	Non-substrate	0.8377
CYP450 3A4 Substrate	Non-substrate	0.6044
CYP450 1A2 Inhibitor	Non-inhibitor	0.5331
CYP450 2C9 Inhibitor	Non-inhibitor	0.7803
CYP450 2D6 Inhibitor	Non-inhibitor	0.8797
CYP450 2C19 Inhibitor	Non-inhibitor	0.6947
CYP450 3A4 Inhibitor	Non-inhibitor	0.9583
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8363
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8314
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8033
AMES Toxicity	Non AMES toxic	0.8601
Carcinogens	Carcinogens	0.6635
Fish Toxicity	High FHMT	0.9869
Tetrahymena Pyriformis Toxicity	High TPT	0.9990
Honey Bee Toxicity	High HBT	0.7167
Biodegradation	Not ready biodegradable	0.8446
Acute Oral Toxicity	III	0.6564
Carcinogenicity (Three-class)	Non-required	0.5181

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5979	LogS
Caco-2 Permeability	0.9589	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4039	LD50, mol/kg
Fish Toxicity	1.1964	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7407	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Organic tin salts Hydrocarbon derivatives Organic oxides Monoalkyltins Carbonyl compounds Metal alkyl halides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carboxylic acid ester - Metal alkyl halide - Organic metal salt - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Monoalkyltin - Organic tin salt - Organic salt - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).