STANNIC CHLORIDE

General Information

Mainterm	STANNIC CHLORIDE
Doc Type	NUL
CAS Reg.No.(or other ID)	7646-78-8
Regnum

From www.fda.gov

Computed Descriptors

Download SDF

2D Structure
CID	24287
IUPAC Name	tetrachlorostannane
InChI	InChI=1S/4ClH.Sn/h4*1H;/q;;;;+4/p-4
InChI Key	HPGGPRDJHPYFRM-UHFFFAOYSA-J
Canonical SMILES	Cl[Sn](Cl)(Cl)Cl
Molecular Formula	SnCl4
Wikipedia	tin(IV) chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	260.51
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Complexity	19.1
CACTVS Substructure Key Fingerprint	A A A D c Q A A A A A H 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 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 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	0.0
Monoisotopic Mass	259.778
Exact Mass	261.775
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	5
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

ADMET Predicted Profile --- Classification

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9850
Human Intestinal Absorption	HIA+	0.9941
Caco-2 Permeability	Caco2+	0.5325
P-glycoprotein Substrate	Non-substrate	0.9033
P-glycoprotein Inhibitor	Non-inhibitor	0.9742
P-glycoprotein Inhibitor	Non-inhibitor	0.9838
Renal Organic Cation Transporter	Non-inhibitor	0.9210
Distribution
Subcellular localization	Mitochondria	0.7463
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8227
CYP450 2D6 Substrate	Non-substrate	0.6026
CYP450 3A4 Substrate	Non-substrate	0.6828
CYP450 1A2 Inhibitor	Non-inhibitor	0.6378
CYP450 2C9 Inhibitor	Non-inhibitor	0.7491
CYP450 2D6 Inhibitor	Non-inhibitor	0.9161
CYP450 2C19 Inhibitor	Non-inhibitor	0.6873
CYP450 3A4 Inhibitor	Non-inhibitor	0.9309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8903
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9394
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9243
AMES Toxicity	Non AMES toxic	0.8147
Carcinogens	Carcinogens	0.7300
Fish Toxicity	High FHMT	0.8175
Tetrahymena Pyriformis Toxicity	High TPT	0.9683
Honey Bee Toxicity	High HBT	0.8346
Biodegradation	Not ready biodegradable	0.9058
Acute Oral Toxicity	III	0.7073
Carcinogenicity (Three-class)	Non-required	0.6320

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9452	LogS
Caco-2 Permeability	1.1980	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7646	LD50, mol/kg
Fish Toxicity	1.1184	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1899	pIGC50, ug/L

From admetSAR

Toxicity Profile

Route of Exposure	Oral ; inhalation ; dermal
Mechanism of Toxicity	Inorganic and organic tin compounds are weak inhibitors of alcohol dehydrogenase.
Metabolism	Though tin metal is very poorly absorbed, tin compounds may be absorbed via oral, inhalation, or dermal routes, with organotin compounds being much more readily absorbed than inorganic tin compounds. Tin may enter the bloodstream and bind to hemoglobin, where it is distributed and accumulates mainly in the kidney, liver, lung, and bone. Tin and its metabolites are excreted mainly in the urine and feces.
Toxicity Values	LD50: 46 mg/kg (Intraperitoneal, Mouse) LC50: 2300 mg/m3 over 10 minutes (Inhalation, Rat)
Lethal Dose
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level
Health Effects	Ingestion of large amounts of inorganic tin compounds can cause stomachache, anemia, and liver and kidney problems. (L307, L308)
Treatment	EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Reference	Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191.[18365099 ]

From T3DB

Taxonomic Classification

Kingdom	Inorganic compounds
Superclass	Mixed metal/non-metal compounds
Class	Post-transition metal salts
Subclass	Post-transition metal chlorides
Intermediate Tree Nodes	Not available
Direct Parent	Post-transition metal chlorides
Alternative Parents	Inorganic tin salts Inorganic chloride salts
Molecular Framework	Not available
Substituents	Post-transition metal chloride - Inorganic chloride salt - Inorganic tin salt - Inorganic salt
Description	This compound belongs to the class of inorganic compounds known as post-transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a post-transition metal.

From ClassyFire

Targets

Target Details

Alcohol dehydrogenase 1A

General Function:: Zinc ion binding
Gene Name:: ADH1A
Uniprot ID:: P07327
Molecular Weight:: 39858.37 Da

References

Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]

Target Details

Alcohol dehydrogenase 1B

General Function:: Zinc ion binding
Gene Name:: ADH1B
Uniprot ID:: P00325
Molecular Weight:: 39854.21 Da

References

Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]

Target Details

Alcohol dehydrogenase 1C

General Function:: Zinc ion binding
Gene Name:: ADH1C
Uniprot ID:: P00326
Molecular Weight:: 39867.27 Da

References

Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]

Target Details

Alcohol dehydrogenase 4

General Function:: Zinc ion binding
Gene Name:: ADH4
Uniprot ID:: P08319
Molecular Weight:: 40221.335 Da

References

Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]

Target Details

Alcohol dehydrogenase 6

General Function:: Zinc ion binding
Gene Name:: ADH6
Uniprot ID:: P28332
Molecular Weight:: 39088.335 Da

References

Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]

Target Details

Alcohol dehydrogenase class 4 mu/sigma chain

General Function:: Zinc ion binding
Specific Function:: Could function in retinol oxidation for the synthesis of retinoic acid, a hormone important for cellular differentiation. Medium-chain (octanol) and aromatic (m-nitrobenzaldehyde) compounds are the best substrates. Ethanol is not a good substrate but at the high ethanol concentrations reached in the digestive tract, it plays a role in the ethanol oxidation and contributes to the first pass ethanol metabolism.
Gene Name:: ADH7
Uniprot ID:: P40394
Molecular Weight:: 41480.985 Da

References

Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]

Target Details

Alcohol dehydrogenase class-3

General Function:: Zinc ion binding
Specific Function:: Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
Gene Name:: ADH5
Uniprot ID:: P11766
Molecular Weight:: 39723.945 Da

References

Bychkov PV, Shekhovtsova TN, Milaeva ER: Inhibition of horse liver alcohol dehydrogenase by methyltin compounds. Bioinorg Chem Appl. 2005:191-9. doi: 10.1155/BCA.2005.191. [18365099 ]

From T3DB