N-DODECYLTIN S,S',S''-TRIS(ISOOCTYLMERCAPTOACETATE)

General Information

MaintermN-DODECYLTIN S,S',S''-TRIS(ISOOCTYLMERCAPTOACETATE)
CAS Reg.No.(or other ID)67649-65-4
Regnum 178.2650

From www.fda.gov

Computed Descriptors

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2D Structure
CID171850
IUPAC Name6-methylheptyl 2-[dodecyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate
InChIInChI=1S/C12H25.3C10H20O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-9(2)6-4-3-5-7-12-10(11)8-13;/h1,3-12H2,2H3;3*9,13H,3-8H2,1-2H3;/q;;;;+3/p-3
InChI KeyBRTAUCXEBFNCRH-UHFFFAOYSA-K
Canonical SMILESCCCCCCCCCCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
Molecular FormulaC42H82O6S3Sn
Wikipediadodecyltin tris(isooctyl thioglycolate)

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight898.002
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count41
Complexity769.0
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 Area155.0
Monoisotopic Mass898.43
Exact Mass898.43
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count52
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+0.9372
Human Intestinal AbsorptionHIA+0.9814
Caco-2 PermeabilityCaco2-0.5154
P-glycoprotein SubstrateNon-substrate0.6109
P-glycoprotein InhibitorNon-inhibitor0.7504
Non-inhibitor0.9278
Renal Organic Cation TransporterNon-inhibitor0.9230
Distribution
Subcellular localizationMitochondria0.7340
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8345
CYP450 2D6 SubstrateNon-substrate0.8716
CYP450 3A4 SubstrateNon-substrate0.5583
CYP450 1A2 InhibitorNon-inhibitor0.8303
CYP450 2C9 InhibitorNon-inhibitor0.7942
CYP450 2D6 InhibitorNon-inhibitor0.9033
CYP450 2C19 InhibitorNon-inhibitor0.7613
CYP450 3A4 InhibitorNon-inhibitor0.8215
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8581
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9371
Non-inhibitor0.8233
AMES ToxicityNon AMES toxic0.8973
CarcinogensCarcinogens 0.5634
Fish ToxicityHigh FHMT0.9978
Tetrahymena Pyriformis ToxicityHigh TPT0.9963
Honey Bee ToxicityHigh HBT0.8320
BiodegradationNot ready biodegradable0.7443
Acute Oral ToxicityIII0.6948
Carcinogenicity (Three-class)Non-required0.6805

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.5960LogS
Caco-2 Permeability0.6284LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6058LD50, mol/kg
Fish Toxicity0.7236pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9458pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassTricarboxylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsTricarboxylic acid or derivatives - Carboxylic acid ester - Sulfenyl compound - Organic metal salt - Carbonyl group - Organic tin salt - Monoalkyltin - Organic salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organometallic compound - Organic post-transition metal moeity - Organic oxygen compound - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

From ClassyFire