Perchlorate

ID: ALA1161634

Chembl Id: CHEMBL1161634

Cas Number: 7601-90-3

PubChem CID: 24247

Product Number: P112069

Max Phase: Preclinical

Molecular Formula: HClO4

Molecular Weight: 100.46

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Perchlorate | PERCHLORIC ACID|7601-90-3|Perchlorsaeure|Ueberchlorsaeure|CHEBI:29221|HSDB 1140|EINECS 231-512-4|UNII-V561V90BG2|HClO4|hydroxidotrioxidochlorine|V561V90BG2|DTXSID8047004|PERCHLORIC ACID (HCLO4)|EC 231-512-4|MFCD00011325|(ClO3(OH))|[ClO3(OH)]|Perchloric acid, ACS reagent, 70%|UN1802|UN1873|perchioric acid|LCP|0.5N Perchloric Acid|Perchloric Acid (60%)|Perchloric Acid (70%)|Perchloric acid, 0.1 M|Perchloric acid, >72% acid by mass [Forbidden]|PERCHLORIC ACID [MI]|PERCHLORIC ACID [HSDShow More⌵

Canonical SMILES:  [O-][Cl+3]([O-])([O-])O

Standard InChI:  InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)

Standard InChI Key:  VLTRZXGMWDSKGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1161634

   PERCHLORATE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 100.46

Molecular Weight (Monoisotopic): 99.9563

AlogP: -4.12

#Rotatable Bonds: ┄

Polar Surface Area: 89.41

Molecular Species: ┄

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.33

Np Likeness Score: -0.02

References

1. Innocenti A, Vullo D, Scozzafava A, Supuran CT..  (2005)  Carbonic anhydrase inhibitors. Inhibition of isozymes I, II, IV, V, and IX with anions isosteric and isoelectronic with sulfate, nitrate, and carbonate.,  15  (3): [PMID:15664814] [10.1016/j.bmcl.2004.11.056]

2. Cincinelli A, Martellini T, Vullo D, Supuran CT..  (2015)  Anion and sulfonamide inhibition studies of an α-carbonic anhydrase from the Antarctic hemoglobinless fish Chionodraco hamatus.,  25  (23): [PMID:26525863] [10.1016/j.bmcl.2015.10.074]

3. Vullo D, Del Prete S, De Luca V, Carginale V, Ferraroni M, Dedeoglu N, Osman SM, AlOthman Z, Capasso C, Supuran CT..  (2016)  Anion inhibition studies of the β-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae.,  26  (5): [PMID:26853167] [10.1016/j.bmcl.2016.01.072]

4. Del Prete S, Vullo D, De Luca V, Carginale V, di Fonzo P, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Anion inhibition profiles of α-, β- and γ-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae.,  24  (16): [PMID:27283786] [10.1016/j.bmc.2016.05.029]

5.  (2014)  Heterocyclic compounds as inhibitors of the sodium iodide symporter, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data