ZINC SULFIDE

General Information

Mainterm	ZINC SULFIDE
CAS Reg.No.(or other ID)	1314-98-3
Regnum	175.105 177.2600 178.3570 178.3297

From www.fda.gov

Computed Descriptors

Download SDF

2D Structure
CID	14821
IUPAC Name	sulfanylidenezinc
InChI	InChI=1S/S.Zn
InChI Key	WGPCGCOKHWGKJJ-UHFFFAOYSA-N
Canonical SMILES	S=[Zn]
Molecular Formula	ZnS
Wikipedia	zinc sulfide

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	97.44
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	2.0
CACTVS Substructure Key Fingerprint	A A A D c Q A A A A B 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 A A A = =
Topological Polar Surface Area	32.1
Monoisotopic Mass	95.901
Exact Mass	95.901
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	2
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+	0.9946
Caco-2 Permeability	Caco2+	0.6224
P-glycoprotein Substrate	Non-substrate	0.9080
P-glycoprotein Inhibitor	Non-inhibitor	0.9531
P-glycoprotein Inhibitor	Non-inhibitor	0.9963
Renal Organic Cation Transporter	Non-inhibitor	0.9256
Distribution
Subcellular localization	Lysosome	0.5883
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8623
CYP450 2D6 Substrate	Non-substrate	0.8451
CYP450 3A4 Substrate	Non-substrate	0.8077
CYP450 1A2 Inhibitor	Non-inhibitor	0.7198
CYP450 2C9 Inhibitor	Non-inhibitor	0.7485
CYP450 2D6 Inhibitor	Non-inhibitor	0.9188
CYP450 2C19 Inhibitor	Non-inhibitor	0.8081
CYP450 3A4 Inhibitor	Non-inhibitor	0.8699
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7396
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9330
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9694
AMES Toxicity	Non AMES toxic	0.8363
Carcinogens	Carcinogens	0.6862
Fish Toxicity	High FHMT	0.6347
Tetrahymena Pyriformis Toxicity	High TPT	0.5348
Honey Bee Toxicity	High HBT	0.8798
Biodegradation	Not ready biodegradable	0.9530
Acute Oral Toxicity	III	0.6576
Carcinogenicity (Three-class)	Non-required	0.5694

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6232	LogS
Caco-2 Permeability	1.5681	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2807	LD50, mol/kg
Fish Toxicity	1.5493	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1465	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: >2000 mg/kg (Oral, Rat) LD50: >2000 mg/kg (Dermal, Rat) LC50: 5040 mg/m3 (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 organides
Subclass	Transition metal sulfides
Intermediate Tree Nodes	Not available
Direct Parent	Transition metal sulfides
Alternative Parents	Inorganic salts Inorganic sulfides
Molecular Framework	Not available
Substituents	Transition metal sulfide - Inorganic sulfide - Inorganic salt
Description	This compound belongs to the class of inorganic compounds known as transition metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal.

From ClassyFire

Targets

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