TRIBUTYLTIN ACETATE
General Information
| Mainterm | TRIBUTYLTIN ACETATE |
| CAS Reg.No.(or other ID) | 56-36-0 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16682741 |
| IUPAC Name | tributylstannyl acetate |
| InChI | InChI=1S/3C4H9.C2H4O2.Sn/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1 |
| InChI Key | PWBHRVGYSMBMIO-UHFFFAOYSA-M |
| Canonical SMILES | CCCC[Sn](CCCC)(CCCC)OC(=O)C |
| Molecular Formula | C14H30O2Sn |
| Wikipedia | tributyltin acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 349.102 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 11 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A 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 A g A A C C A A A A 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 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 350.127 |
| Exact Mass | 350.127 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9840 |
| Human Intestinal Absorption | HIA+ | 0.8620 |
| Caco-2 Permeability | Caco2+ | 0.6049 |
| P-glycoprotein Substrate | Non-substrate | 0.6019 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8680 |
| Non-inhibitor | 0.9382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8809 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4052 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8762 |
| CYP450 2D6 Substrate | Non-substrate | 0.8544 |
| CYP450 3A4 Substrate | Non-substrate | 0.5711 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7615 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8881 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8912 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8594 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9036 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9613 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8638 |
| Non-inhibitor | 0.7576 | |
| AMES Toxicity | Non AMES toxic | 0.8755 |
| Carcinogens | Carcinogens | 0.7633 |
| Fish Toxicity | High FHMT | 0.8532 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9408 |
| Honey Bee Toxicity | High HBT | 0.6856 |
| Biodegradation | Ready biodegradable | 0.5099 |
| Acute Oral Toxicity | III | 0.7156 |
| Carcinogenicity (Three-class) | Non-required | 0.6267 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8445 | LogS |
| Caco-2 Permeability | 0.9200 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9475 | LD50, mol/kg |
| Fish Toxicity | 1.1978 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4852 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organometallic compounds |
| Class | Organo-post-transition metal compounds |
| Subclass | Organotin compounds |
| Intermediate Tree Nodes | Triorganotin compounds |
| Direct Parent | Trialkyltins |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Trialkyltin - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic cation - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkyltins. These are triorganotin compounds where the tin atom is linked to exactly three alkyl groups. |
From ClassyFire