Hexamminecobalt(III) chloride (CHEM000603)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (35)XML
Record Information
Version1.0
Creation Date2009-03-22 21:33:52 UTC
Update Date2016-11-09 01:08:19 UTC
Accession NumberCHEM000603
Identification
Common NameHexamminecobalt(III) chloride
ClassSmall Molecule
DescriptionHexamminecobalt(III) chloride is a coordination compound of cobalt. Cobalt is a metallic element with the atomic number 27. It is found naturally in rocks, soil, water, plants, and animals. In small amounts cobalt is an essential element for life, as it is part of vitamin B12. However, excess exposure is known to exhibit toxic effects. (2, 3)
Contaminant Sources
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • T3DB toxins
Contaminant Type
  • Cobalt Compound
  • Industrial/Workplace Toxin
  • Inorganic Compound
  • Organic Compound
  • Organometallic
  • Pollutant
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cobalt hexammine chlorideChEBI
Cobalt-hexamine chlorideChEBI
Hexaaminecobalt chlorideChEBI
Hexaaminecobalt trichlorideChEBI
Hexammine cobalt(III) chlorideChEBI
Hexammine cobalt chlorideMeSH
Hexaminecobalt (III) trichlorideMeSH
Chemical FormulaCl3CoH18N6
Average Molecular Mass267.475 g/mol
Monoisotopic Mass265.999 g/mol
CAS Registry Number10534-89-1
IUPAC Namecobalt(3+) ion hexaamine trichloride
Traditional Namecobalt(3+) ion hexaamine trichloride
SMILESN.N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Co+3]
InChI IdentifierInChI=1S/3ClH.Co.6H3N/h3*1H;;6*1H3/q;;;+3;;;;;;/p-3
InChI KeyJXBGZYGSWFSYFI-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassTransition metal salts
Sub ClassTransition metal chlorides
Direct ParentTransition metal chlorides
Alternative Parents
Substituents
  • Transition metal chloride
  • Inorganic chloride salt
  • Inorganic cobalt salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Sarcoplasmic Reticulum
Biofluid LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
Insulin secretionNot Availablemap04911
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceYellow or orange crystals.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.75 g/LALOGPS
logP2.04ALOGPS
logP0.61ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.62 m³·mol⁻¹ChemAxon
Polarizability2.39 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, Positivesplash10-014i-0090000000-60bfcf4a3a818fe573fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-60bfcf4a3a818fe573fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0090000000-60bfcf4a3a818fe573fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-7d5fab47263ee2bb5a66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-7d5fab47263ee2bb5a66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0090000000-7d5fab47263ee2bb5a66Spectrum
Toxicity Profile
Route of ExposureInhalation (2) ; oral (2) ; dermal (2))
Mechanism of ToxicityCobalt is believed to exhibit its toxicity through a oxidant-based and free radical-based processes. It produces oxygen radicals and may be oxidized to ionic cobalt, causing increased lipid peroxidation, DNA damage, and inducing certain enzymes that lead to cell apoptosis. Cobalt has also been shown to block inorganic calcium channels, possibly impairing neurotransmission. Cobalt can also chelate lipoic acids, impairing oxidation of pyruvate or fatty acids. In addition, cobalt may inhibit DNA repair by interacting with zinc finger DNA repair proteins, and has also been shown to inhibit heme synthesis and glucose metabolism. Cobalt may activate specific helper T-lymphocyte cells and interact directly with immunologic proteins, such as antibodies (IgA and IgE) or Fc receptors, resulting in immunosensitization. (2)
MetabolismCobalt is absorbed though the lungs, gastrointestinal tract, and skin. Since it is a component of the vitamin B12 (cyanocobalamin), it is distributed to most tissues of the body. It is transported in the blood, often bound to albumin, with the highest levels being found in the liver and kidney. Cobalt is excreted mainly in the urine and faeces. (2)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)2B, possibly carcinogenic to humans. (5)
Uses/SourcesNot Available
Minimum Risk LevelChronic Inhalation: 0.0001 mg/m3 (4) Intermediate Oral: 0.01 mg/kg/day (4)
Health EffectsExposure to high amount of cobalt can cause heart, lung, kidney, and liver damage. Skin contact is known to result in contact dermatitis. Cobalt may also have mutagenic and carcinogenic effects. (2, 3)
SymptomsCobalt inhalation can cause asthma-like breathing problems. Skin contact is known to result in contact dermatitis, which is characterized by irritation and rashes. Ingesting large amounts of cobalt may cause nausea and vomiting. (6)
TreatmentTreatment of cobalt poisoning is symptomatic. (2)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexamminecobalt(III)_chloride
Chemspider IDNot Available
ChEBI ID63021
PubChem Compound ID159295
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16041078
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=3020510