DI(N-DODECYL)TIN S,S'-DI(ISOOCTYLMERCAPTOACETATE)

General Information

MaintermDI(N-DODECYL)TIN S,S'-DI(ISOOCTYLMERCAPTOACETATE)
CAS Reg.No.(or other ID)84030-61-5
Regnum 178.2650

From www.fda.gov

Computed Descriptors

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2D Structure
CID9577257
IUPAC Name6-methylheptyl 2-[didodecyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetate
InChIInChI=1S/2C12H25.2C10H20O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-9(2)6-4-3-5-7-12-10(11)8-13;/h2*1,3-12H2,2H3;2*9,13H,3-8H2,1-2H3;/q;;;;+2/p-2
InChI KeyYYUCEVXCMMVFLI-UHFFFAOYSA-L
Canonical SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
Molecular FormulaC44H88O4S2Sn
Wikipediadidodecyltin diisooctyl thioglycolate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight864.014
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count42
Complexity701.0
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 Area103.0
Monoisotopic Mass864.515
Exact Mass864.515
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count51
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9351
Human Intestinal AbsorptionHIA+0.9709
Caco-2 PermeabilityCaco2-0.5076
P-glycoprotein SubstrateNon-substrate0.5104
P-glycoprotein InhibitorNon-inhibitor0.7236
Non-inhibitor0.9568
Renal Organic Cation TransporterNon-inhibitor0.9143
Distribution
Subcellular localizationMitochondria0.6605
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8210
CYP450 2D6 SubstrateNon-substrate0.8668
CYP450 3A4 SubstrateNon-substrate0.5425
CYP450 1A2 InhibitorNon-inhibitor0.8443
CYP450 2C9 InhibitorNon-inhibitor0.8059
CYP450 2D6 InhibitorNon-inhibitor0.8991
CYP450 2C19 InhibitorNon-inhibitor0.7824
CYP450 3A4 InhibitorNon-inhibitor0.8478
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9320
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9542
Non-inhibitor0.7733
AMES ToxicityNon AMES toxic0.8529
CarcinogensCarcinogens 0.5690
Fish ToxicityHigh FHMT0.9932
Tetrahymena Pyriformis ToxicityHigh TPT0.9615
Honey Bee ToxicityHigh HBT0.7699
BiodegradationNot ready biodegradable0.7150
Acute Oral ToxicityIII0.6325
Carcinogenicity (Three-class)Non-required0.6846

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.0064LogS
Caco-2 Permeability0.6815LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.8031LD50, mol/kg
Fish Toxicity0.8502pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6254pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassDicarboxylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsDicarboxylic 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
DescriptionThis compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

From ClassyFire