Record Information
Version1.0
Creation Date2009-03-22 20:53:15 UTC
Update Date2026-04-06 12:25:00 UTC
Accession NumberCHEM000591
Identification
Common NameCobalt(II) mesoporphyrin
ClassSmall Molecule
DescriptionCobalt(II) mesoporphyrin is a chemical 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
  • IARC Carcinogens Group 2B
  • T3DB toxins
Contaminant Type
  • Aromatic Hydrocarbon
  • Cobalt Compound
  • Industrial/Workplace Toxin
  • Organic Compound
  • Organometallic
  • Pollutant
  • Synthetic Compound
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H36CoN4O4
Average Molecular Mass623.607 g/mol
Monoisotopic Mass623.207 g/mol
CAS Registry Number21158-51-0
IUPAC Nameλ²-cobalt(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide
Traditional Nameλ²-cobalt(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide
SMILES[Co++].CCC1=C2NC(\C=C3/[N-]\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5CCC(O)=O)/C(CCC([O-])=O)=C4C)C(C)=C3CC)=C1C
InChI IdentifierInChI=1S/C34H38N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChI KeyGAOAFKCXYKOYCK-RGGAHWMASA-L
Chemical Taxonomy
ClassificationNot classified
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
AppearanceNo data.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP5.77ALOGPS
logP7.29ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area131.89 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity175.17 m³·mol⁻¹ChemAxon
Polarizability66.54 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a5a-0000093000-1edb886ba53c09382840Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pyj-0000291000-ece48b628a646e53d957Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apj-2000970000-22bd2b77d65eb497fcd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xs-0000094000-853dd8fe8808119730c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-1000092000-73715cbef1d05c027ddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7000190000-1b3ac1bc0a3ac63cace1Spectrum
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/SourcesNo data.
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available