ZINC CHLORIDE

General Information

Mainterm	ZINC CHLORIDE
Doc Type	ASP
CAS Reg.No.(or other ID)	7646-85-7
Regnum	582.80 182.70 182.8985

From www.fda.gov

Computed Descriptors

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2D Structure
CID	5727
IUPAC Name	dichlorozinc
InChI	InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2
InChI Key	JIAARYAFYJHUJI-UHFFFAOYSA-L
Canonical SMILES	Cl[Zn]Cl
Molecular Formula	ZnCl2
Wikipedia	zinc chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	136.28
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Complexity	2.8
CACTVS Substructure Key Fingerprint	A A A D c Q A A A A A G 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 A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	133.867
Exact Mass	133.867
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	3
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+	0.9786
Human Intestinal Absorption	HIA+	0.9935
Caco-2 Permeability	Caco2+	0.6190
P-glycoprotein Substrate	Non-substrate	0.9022
P-glycoprotein Inhibitor	Non-inhibitor	0.9785
P-glycoprotein Inhibitor	Non-inhibitor	0.9947
Renal Organic Cation Transporter	Non-inhibitor	0.9223
Distribution
Subcellular localization	Mitochondria	0.4829
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8005
CYP450 2D6 Substrate	Non-substrate	0.7503
CYP450 3A4 Substrate	Non-substrate	0.7412
CYP450 1A2 Inhibitor	Non-inhibitor	0.5695
CYP450 2C9 Inhibitor	Non-inhibitor	0.7345
CYP450 2D6 Inhibitor	Non-inhibitor	0.8774
CYP450 2C19 Inhibitor	Non-inhibitor	0.7109
CYP450 3A4 Inhibitor	Non-inhibitor	0.9378
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9075
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9208
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9622
AMES Toxicity	Non AMES toxic	0.7967
Carcinogens	Carcinogens	0.7978
Fish Toxicity	High FHMT	0.5420
Tetrahymena Pyriformis Toxicity	High TPT	0.7602
Honey Bee Toxicity	High HBT	0.8208
Biodegradation	Not ready biodegradable	0.5273
Acute Oral Toxicity	III	0.6269
Carcinogenicity (Three-class)	Non-required	0.4844

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4185	LogS
Caco-2 Permeability	1.4335	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4184	LD50, mol/kg
Fish Toxicity	0.9558	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2724	pIGC50, ug/L

From admetSAR

Toxicity Profile

Route of Exposure	Inhalation ; oral ; dermal
Mechanism of Toxicity	Anaemia results from the excessive absorption of zinc suppressing copper and iron absorption, most likely through competitive binding of intestinal mucosal cells. Unbalanced levels of copper and zinc binding to Cu,Zn-superoxide dismutase has been linked to amyotrophic lateral sclerosis (ALS). Stomach acid dissolves metallic zinc to give corrosive zinc chloride, which can cause damage to the stomach lining. Metal fume fever is thought to be an immune response to inhaled zinc.
Metabolism	Zinc can enter the body through the lungs, skin, and gastrointestinal tract. Intestinal absorption of zinc is controlled by zinc carrier protein CRIP. Zinc also binds to metallothioneins, which help prevent absorption of excess zinc. Zinc is widely distributed and found in all tissues and tissues fluids, concentrating in the liver, gastrointestinal tract, kidney, skin, lung, brain, heart, and pancreas. In the bloodstream zinc is found bound to carbonic anhydrase in erythrocytes, as well as bound to albumin, _2-macroglobulin, and amino acids in the the plasma. Albumin and amino acid bound zinc can diffuse across tissue membranes. Zinc is excreted in the urine and faeces.
Toxicity Values	LD50: 350 mg/kg (Oral, Rat) LD50: 58 mg/kg (Intraperitoneal, Rat) LD50: 330 mg/kg (Subcutaneous, Mouse) LC50: 1,975 mg/m3 over 10 minutes (Inhalation, Rat)
Lethal Dose	None
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level	Intermediate Oral: 0.3 mg/kg/day Chronic Oral: 0.3 mg/kg/day
Health Effects	Chronic exposure to zinc causes anemia, atazia, lethargy, and decreases the level of good cholesterol in the body. It is also believed to cause pancreatic and reproductive damage. (L49)
Treatment	Zinc poisoning is treated symptomatically, often by administering fluids such as water or milk, or with gastric lavage.
Reference	Vonk WI, Klomp LW: Role of transition metals in the pathogenesis of amyotrophic lateral sclerosis. Biochem Soc Trans. 2008 Dec;36(Pt 6):1322-8. doi: 10.1042/BST0361322.[19021549 ]

From T3DB

Taxonomic Classification

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

From ClassyFire

Targets

Target Details

Utrophin

General Function:: Zinc ion binding
Specific Function:: May play a role in anchoring the cytoskeleton to the plasma membrane.
Gene Name:: UTRN
Uniprot ID:: P46939
Molecular Weight:: 394463.09 Da

References

Hnia K, Zouiten D, Cantel S, Chazalette D, Hugon G, Fehrentz JA, Masmoudi A, Diment A, Bramham J, Mornet D, Winder SJ: ZZ domain of dystrophin and utrophin: topology and mapping of a beta-dystroglycan interaction site. Biochem J. 2007 Feb 1;401(3):667-77. [17009962 ]

Target Details

Superoxide dismutase [Cu-Zn]

General Function:: Zinc ion binding
Specific Function:: Destroys radicals which are normally produced within the cells and which are toxic to biological systems.
Gene Name:: SOD1
Uniprot ID:: P00441
Molecular Weight:: 15935.685 Da

References

Vonk WI, Klomp LW: Role of transition metals in the pathogenesis of amyotrophic lateral sclerosis. Biochem Soc Trans. 2008 Dec;36(Pt 6):1322-8. doi: 10.1042/BST0361322. [19021549 ]

From T3DB