Diazotized substituted heteromonocycle coupled with naphthalenesulfonic acid derivative, nickel complex, alkaline salt (generic) (CHEM008637)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:49:27 UTC
Update Date2016-11-09 01:13:50 UTC
Accession NumberCHEM008637
Identification
Common NameDiazotized substituted heteromonocycle coupled with naphthalenesulfonic acid derivative, nickel complex, alkaline salt (generic)
ClassSmall Molecule
DescriptionNickel, also known as ni2+ or nickel (ii) ion, belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Nickel exists as a solid, possibly soluble (in water), and possibly neutral molecule. Nickel exists in all living organisms, ranging from bacteria to humans. Nickel is a potentially toxic compound.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ni2+ChEBI
Ni(2+)ChEBI
NICKEL (II) ionChEBI
Nickel, ion (ni2+)ChEBI
Nickelous ionChEBI
Ni(II)Kegg
Carbonyl nickel powderHMDB
Malleable nickelHMDB
NIHMDB
NichelHMDB
Nickel 200HMDB
Nickel 201HMDB
Nickel 204HMDB
Nickel 205HMDB
Nickel 211HMDB
Nickel 212HMDB
Nickel 213HMDB
Nickel 222HMDB
Nickel 223HMDB
Nickel 229HMDB
Nickel 270HMDB
Nickel particlesHMDB
Nickel spongeHMDB
Raney alloyHMDB
Raney nickelHMDB
Chemical FormulaNi
Average Molecular Mass58.693 g/mol
Monoisotopic Mass57.935 g/mol
CAS Registry Number279506
IUPAC Namenickel(2+) ion
Traditional Namenickel(2+) ion
SMILES[Ni]
InChI IdentifierInChI=1S/Ni
InChI KeyPXHVJJICTQNCMI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative Parents
Substituents
  • Homogeneous transition metal
  • Inorganic nickel compound
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP0.16ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-08256b3c9e2cc1750f60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-08256b3c9e2cc1750f60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-08256b3c9e2cc1750f60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-4648ffc6f53552c41503Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-4648ffc6f53552c41503Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-4648ffc6f53552c41503Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002457
FooDB IDFDB013444
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNickel
Chemspider ID909
ChEBI ID49786
PubChem Compound ID934
Kegg Compound IDC19609
YMDB IDNot Available
ECMDB IDECMDB21391
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Lightner, David A.; Crist, B. Vincent; Kalyanam, Nagabushanam; May, Leslie M.; Jackman, Dennis E. The octant rule. 15. Antioctant effects: synthesis and circular dichroism of 2-exo- and 2-endo-alkylbicyclo[2.2.1]heptan-7-ones and bicyclo[3.2.1]octan-8-one. J. Org. Chem. 1985,50, 3867-3878. DOI: 10.1021/jo00220a037
2. Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123
3. Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en
4. Lightner, David A.; Crist, B. Vincent; Kalyanam, Nagabushanam; May, Leslie M.; Jackman, Dennis E. The octant rule. 15. Antioctant effects: synthesis and circular dichroism of 2-exo- and 2-endo-alkylbicyclo[2.2.1]heptan-7-ones and bicyclo[3.2.1]octan-8-one. J. Org. Chem. 1985,50, 3867-3878. DOI: 10.1021/jo00220a037
5. Nielsen FH: How should dietary guidance be given for mineral elements with beneficial actions or suspected of being essential? J Nutr. 1996 Sep;126(9 Suppl):2377S-2385S.
6. Biego GH, Joyeux M, Hartemann P, Debry G: Daily intake of essential minerals and metallic micropollutants from foods in France. Sci Total Environ. 1998 Jun 30;217(1-2):27-36.
7. Uthus EO, Seaborn CD: Deliberations and evaluations of the approaches, endpoints and paradigms for dietary recommendations of the other trace elements. J Nutr. 1996 Sep;126(9 Suppl):2452S-2459S.
8. Hostynek JJ: Sensitization to nickel: etiology, epidemiology, immune reactions, prevention, and therapy. Rev Environ Health. 2006 Oct-Dec;21(4):253-80.
9. Setcos JC, Babaei-Mahani A, Silvio LD, Mjor IA, Wilson NH: The safety of nickel containing dental alloys. Dent Mater. 2006 Dec;22(12):1163-8. Epub 2006 Jan 6.
10. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19.
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=20456924