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Uranocene (T3D1176)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2009-06-19 21:58:24 UTC
Update Date2014-12-24 20:23:17 UTC
Accession NumberT3D1176
Identification
Common NameUranocene
ClassSmall Molecule
DescriptionUranocene is an organic compound of uranium. Uranium is a chemical element that has the symbol U and atomic number 92. It is a normal part of rocks, soil, air, and water, and occurs in nature in the form of minerals. (4, 5)
Compound Type
  • Industrial/Workplace Toxin
  • Inorganic Compound
  • Pollutant
  • Radioactive
  • Synthetic Compound
  • Uranium Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
Bis(eta8-cyclooctatetraene)uranium
Uranium, bis(.eta.8-1,3,5,7-cyclooctatetraene
Uranium, bis(«eta»8-1,3,5,7-cyclooctatetraene
Chemical FormulaC16H16U
Average Molecular Mass446.327 g/mol
Monoisotopic Mass446.176 g/mol
CAS Registry Number11079-26-8
IUPAC Namebis(cyclooctan-1,2,3,4,5,6,7,8-octaide) uranium
Traditional Namebis(cyclooctan-1,2,3,4,5,6,7,8-octaide) uranium
SMILES[U].[CH-]1[CH-][CH-][CH-][CH-][CH-][CH-][CH-]1.[CH-]1[CH-][CH-][CH-][CH-][CH-][CH-][CH-]1
InChI IdentifierInChI=1S/2C8H8.U/c2*1-2-4-6-8-7-5-3-1;/h2*1-8H;/q2*-8;
InChI KeyInChIKey=OJGLHSCQGBZUAH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassNot Available
Direct ParentMiscellaneous mixed metal/non-metals
Alternative ParentsNot Available
Substituents
  • Miscellaneous mixed metal/non-metal
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceGreen crystals.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
logP3.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.15 m³·mol⁻¹ChemAxon
Polarizability12.75 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-87cf0aabdd48d35ccf962016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-87cf0aabdd48d35ccf962016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000900000-87cf0aabdd48d35ccf962016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-e45bc78116509daadd0d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-e45bc78116509daadd0d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000900000-e45bc78116509daadd0d2016-08-03View Spectrum
Toxicity Profile
Route of ExposureOral (5) ; inhalation (5) ; dermal (5)
Mechanism of ToxicityUranium is combined with either bicarbonate or a plasma protein in the blood but once in the kidney, it is released and forms complexes with phosphate ligands and proteins in the tubular wall, causing damage. Uranium may also inhibit both sodium transport-dependent and independent ATP utilization and mitochondrial oxidative phosphorylation in the renal proximal tubule. Uranium causes respiratory diseases by damaging alveolar epithelium type II cells in the lungs. Uranium induces c-Jun N-terminal kinase (JNK) and p38 mitogen-activated protein kinase (p38 MAPK) activation, which in turn induces tumor necrosis factor alpha (TNF-alpha) secretion and generates and inflammatory response in the lungs. Studies have shown that the more soluble the uranium salt, the more toxic it is. Ionizing radiation produced by uranium damages the DNA, resulting in gene mutations and chromosomal aberrations. This can both both initiate and promote carcinogenesis, and interfere with reproduction and development. (5, 1)
MetabolismUranium is absorbed in low amounts via oral, inhalation, and dermal routes. Uranium in body fluids generally exists as the uranyl ion (UO2)2+ complexed with anions, such as citrate and bicarbonate, or plasma proteins. Uranium preferentially distributes to bone, liver, and kidney. The large majority of uranium that enters the body is not absorbed and is eliminated from the body via the urine and faeces. (4)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Uranium: Group 1, carcinogenic to humans (6)
Uses/SourcesNot Available
Minimum Risk LevelIntermediate Inhalation: 0.0004 mg/m3 (Soluble uranium salts) (3) Chronic Inhalation: 0.0003 mg/m3 (Soluble uranium salts) (3) Intermediate Oral: 0.002 mg/kg/day (Soluble uranium salts) (3) Intermediate Inhalation: 0.008 mg/m3 (Insoluble uranium compounds) (3)
Health EffectsUranium primarily damages the kidney, but may also damage the lungs, central nervous system, and immune system. Uranium's radioactivity is believed to damage the DNA, resulting in carcinogenic effects and reproductive and developmental damage. (4, 5)
SymptomsIngestion of uranium may cause vomiting and diarrhea. (4)
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID139204
ChEMBL IDNot Available
ChemSpider ID122783
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDALPHAALPHA-TREHALOSE-66-BISMYCOLATE
CTD IDNot Available
Stitch IDUranocene
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
  1. Gazin V, Kerdine S, Grillon G, Pallardy M, Raoul H: Uranium induces TNF alpha secretion and MAPK activation in a rat alveolar macrophage cell line. Toxicol Appl Pharmacol. 2004 Jan 1;194(1):49-59. [14728979 ]
  2. Vidaud C, Dedieu A, Basset C, Plantevin S, Dany I, Pible O, Quemeneur E: Screening of human serum proteins for uranium binding. Chem Res Toxicol. 2005 Jun;18(6):946-53. [15962929 ]
  3. ATSDR - Agency for Toxic Substances and Disease Registry (2001). Minimal Risk Levels (MRLs) for Hazardous Substances. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  4. Wikipedia. Uranium. Last Updated 28 May 2009. [Link]
  5. ATSDR - Agency for Toxic Substances and Disease Registry (1999). Toxicological profile for uranium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  6. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

1. DNA
General Function:
Used for biological information storage.
Specific Function:
DNA contains the instructions needed for an organism to develop, survive and reproduce.
Molecular Weight:
2.15 x 1012 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (1999). Toxicological profile for uranium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]