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Showing NP-Card for Hydrocyanite (NP0334838)

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Record Information
Version2.0
Created at2024-09-10 22:42:47 UTC
Updated at2024-09-10 22:42:48 UTC
NP-MRD IDNP0334838
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydrocyanite
DescriptionHydrocyanite, also known as cupric sulfate or cuso4.5H2O, belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a transition metal. Hydrocyanite is a drug. Hydrocyanite is an extremely strong acidic compound (based on its pKa). Hydrocyanite was first documented in 1993 (PMID: 12209195). Hydrocyanite is a potentially toxic compound (PMID: 11407502) (PMID: 15040745) (PMID: 15607472) (PMID: 15824790) (PMID: 19346702) (PMID: 20132934).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334838 (Hydrocyanite)


  Mrv0541 02241205492D          

 11  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -1.6500    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  3   6   2   7  -1   9  -1
M  END
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3D MOL for NP0334838 (Hydrocyanite)

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3D SDF for NP0334838 (Hydrocyanite)

  Mrv0541 02241205492D          

 11  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -1.6500    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  3   6   2   7  -1   9  -1
M  END
> <DATABASE_ID>
NP0334838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.O.O.O.[Cu++].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2

> <INCHI_KEY>
JZCCFEFSEZPSOG-UHFFFAOYSA-L

> <FORMULA>
CuH10O9S

> <MOLECULAR_WEIGHT>
249.685

> <EXACT_MASS>
248.934153687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion pentahydrate sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion pentahydrate sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334838 (Hydrocyanite)
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PDB for NP0334838 (Hydrocyanite)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.180   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.360   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.180  -3.080   0.000  0.00  0.00           O+0
HETATM    6 Cu   UNK     0       8.580  -3.080   0.000  0.00  0.00          Cu+2
HETATM    7  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O-1
HETATM    8  S   UNK     0       0.000  -7.700   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       1.540  -7.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.540  -7.700   0.000  0.00  0.00           O+0
CONECT    7    8                                                            
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0    8    0
END

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3D PDB for NP0334838 (Hydrocyanite)
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SMILES for NP0334838 (Hydrocyanite)
O.O.O.O.O.[Cu++].[O-]S([O-])(=O)=O
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INCHI for NP0334838 (Hydrocyanite)
InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
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Synonyms
ValueSource
Copper sulphate(5.H2O)ChEBI
Copper(II) sulfate, pentahydrateChEBI
Copper(2+) sulfate (1:1) pentahydrateChEBI
Cupric sulfateChEBI
Cupric sulfate pentahydrateChEBI
CuSO4.5H2OChEBI
Copper sulfate(5.H2O)Generator
Copper sulfuric acid(5.H2O)Generator
Copper sulphuric acid(5.H2O)Generator
Copper(II) sulfuric acid, pentahydric acidGenerator
Copper(II) sulphate, pentahydrateGenerator
Copper(II) sulphuric acid, pentahydric acidGenerator
Copper(2+) sulfuric acid (1:1) pentahydric acidGenerator
Copper(2+) sulphate (1:1) pentahydrateGenerator
Copper(2+) sulphuric acid (1:1) pentahydric acidGenerator
Cupric sulfuric acidGenerator
Cupric sulphateGenerator
Cupric sulphuric acidGenerator
Cupric sulfuric acid pentahydric acidGenerator
Cupric sulphate pentahydrateGenerator
Cupric sulphuric acid pentahydric acidGenerator
Sulfate, cupricMeSH
Vitriol, blueMeSH
Blue vitriolMeSH
Sulfate, copperMeSH
Copper sulfateMeSH
Chemical FormulaCuH10O9S
Average Mass249.6850 Da
Monoisotopic Mass248.93415 Da
IUPAC Namecopper(2+) ion pentahydrate sulfate
Traditional Namecopper(2+) ion pentahydrate sulfate
CAS Registry NumberNot Available
SMILES
O.O.O.O.O.[Cu++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
InChI KeyJZCCFEFSEZPSOG-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassTransition metal oxoanionic compounds  
Sub ClassTransition metal sulfates  
Direct ParentTransition metal sulfates  
Alternative Parents
Substituents
  • Transition metal sulfate
    • 

  • Inorganic copper salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035378  
DrugBank IDDBSALT002501  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014052  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCopper(II)_sulfate  
METLIN IDNot Available
PubChem Compound24463  
PDB IDNot Available
ChEBI ID31440  
Good Scents IDNot Available
References
General References
  1. Liu J, Kashimura S, Hara K, Zhang G: Death following cupric sulfate emesis. J Toxicol Clin Toxicol. 2001;39(2):161-3. doi: 10.1081/clt-100103832. [PubMed:11407502  ] 
  2. Hebert C: NTP technical report on the toxicity studies of Cupric Sulfate (CAS No. 7758-99-8) Administered in Drinking Water and Feed to F344/N Rats and B6C3F1 Mice. Toxic Rep Ser. 1993 Jul;29:1-D3. [PubMed:12209195  ] 
  3. Zhang Y, Hsung RP, Tracey MR, Kurtz KC, Vera EL: Copper sulfate-pentahydrate-1,10-phenanthroline catalyzed amidations of alkynyl bromides. Synthesis of heteroaromatic amine substituted ynamides. Org Lett. 2004 Apr 1;6(7):1151-4. doi: 10.1021/ol049827e. [PubMed:15040745  ] 
  4. Tani A, Ueno T, Yamanaka C, Katsura M, Ikeya M: Construction of imaging system for wide-field-range ESR spectra using localized microwave field and its case study of crystal orientation in suspension of copper sulfate pentahydrate (CuSO4 . 5H2O). Appl Radiat Isot. 2005 Feb;62(2):343-8. doi: 10.1016/j.apradiso.2004.09.005. [PubMed:15607472  ] 
  5. Zhao W, Fan J, Song Y, Kawaguchi H, Okamura TA, Sun WY, Ueyama N: Syntheses, crystal structures and properties of novel copper(II) complexes obtained by reactions of copper(II) sulfate pentahydrate with tripodal ligands. Dalton Trans. 2005 Apr 21;(8):1509-17. doi: 10.1039/b419418g. Epub 2005 Mar 22. [PubMed:15824790  ] 
  6. Park K, Heo GJ: Acute and subacute toxicity of copper sulfate pentahydrate (CuSO(4)5.H(2)O) in the guppy (Poecilia reticulata). J Vet Med Sci. 2009 Mar;71(3):333-6. doi: 10.1292/jvms.71.333. [PubMed:19346702  ] 
  7. Aomura Y, Kobayashi Y, Miyazawa Y, Shimizu H: Application of copper sulfate pentahydrate as an ammonia removal reagent for the determination of trace impurities in ammonia by gas chromatography. J Chromatogr A. 2010 Mar 12;1217(11):1838-44. doi: 10.1016/j.chroma.2010.01.039.  Epub 2010 Jan 20. [PubMed:20132934  ]