Carbon dioxide (T3D2563)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2009-07-05 03:13:33 UTC
Update Date2014-12-24 20:25:42 UTC
Accession NumberT3D2563
Identification
Common NameCarbon dioxide
ClassSmall Molecule
DescriptionCarbon dioxide is a colorless, odorless gas that can be formed by the body and is necessary for the respiration cycle of plants and animals. Carbon dioxide is produced during respiration by all animals, fungi and microorganisms that depend on living and decaying plants for food, either directly or indirectly. It is, therefore, a major component of the carbon cycle. Additionally, carbon dioxide is used by plants during photosynthesis to make sugars which may either be consumed again in respiration or used as the raw material to produce polysaccharides such as starch and cellulose, proteins and the wide variety of other organic compounds required for plant growth and development. When inhaled at concentrations much higher than usual atmospheric levels, it can produce a sour taste in the mouth and a stinging sensation in the nose and throat. These effects result from the gas dissolving in the mucous membranes and saliva, forming a weak solution of carbonic acid. Carbon dioxide is used by the food industry, the oil industry, and the chemical industry. Carbon dioxide is used to produce carbonated soft drinks and soda water. Traditionally, the carbonation in beer and sparkling wine comes about through natural fermentation, but some manufacturers carbonate these drinks artificially.
Compound Type
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Vapour
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
Carbon oxide
Carbon-12 dioxide
Carbonic acid anhydride
Carbonic acid gas
Carbonic anhydride
Chemical FormulaCO2
Average Molecular Mass44.010 g/mol
Monoisotopic Mass43.990 g/mol
CAS Registry Number124-38-9
IUPAC Namemethanedione
Traditional Namecarbon dioxide
SMILESO=C=O
InChI IdentifierInChI=1S/CO2/c2-1-3
InChI KeyInChIKey=CURLTUGMZLYLDI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginEndogenous
Cellular Locations
  • Cytoplasm
  • Endoplasmic reticulum
  • Extracellular
  • Golgi apparatus
  • Mitochondria
  • Nucleus
  • Peroxisome
Biofluid LocationsNot Available
Tissue Locations
  • Kidney
  • Liver
Pathways
NameSMPDB LinkKEGG Link
Ammonia RecyclingSMP00009 map00910
Carnitine SynthesisSMP00465 Not Available
Catecholamine BiosynthesisSMP00012 map00350
Citric Acid CycleSMP00057 map00020
Folate MetabolismSMP00053 map00670
Glycine and Serine MetabolismSMP00004 map00260
Histidine MetabolismSMP00044 map00340
Ketone Body MetabolismSMP00071 map00072
Methionine MetabolismSMP00033 map00270
Pentose Phosphate PathwaySMP00031 map00030
Spermidine and Spermine BiosynthesisSMP00445 Not Available
Threonine and 2-Oxobutanoate DegradationSMP00452 Not Available
Transfer of Acetyl Groups into MitochondriaSMP00466 Not Available
Vitamin K MetabolismSMP00464 Not Available
Applications
Biological Roles
Chemical Roles
Physical Properties
StateLiquid
AppearanceColorless, odorless gas (7).
Experimental Properties
PropertyValue
Melting Point-56.5°C
Boiling PointNot Available
Solubility1.48 mg/mL at 25°C
LogP0.83
Predicted Properties
PropertyValueSource
Water Solubility186 g/LALOGPS
logP-0.63ALOGPS
logP-0.28ChemAxon
logS0.63ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.38 m³·mol⁻¹ChemAxon
Polarizability2.57 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ffb540455919d1e439692017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ffb540455919d1e439692018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-9afc44eaa1fe34c4f4582016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff72015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff72015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff72015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e02015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e02015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e02015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-24View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-e1cf88df1066f206d01f2014-09-20View Spectrum
Toxicity Profile
Route of ExposureInhalation (7) ; dermal (7) ; eye contact (7).
Mechanism of ToxicityCarbon dioxide causes widespread activation of the sympathetic nervous system and an increase in the plasma concentrations of epinephrine, norepinephrine, angiotensin, and other vasoactive peptides . The response is mediated by various subcortical centers in the hypothalamus, brainstem reticular formation and medulla. These areas can be excited locally by carbon dioxide, but they also receive afferents from the carotid and aortic chemoreceptors that are sensitive to changes in carbon dioxide in the blood. The results of sympathetic nervous system activation are, in general, opposite to the local effects of carbon dioxide. The sympathetic effects consist of an increase in cardiac contractility and heart rate and vasoconstriction (3).
MetabolismCarbon dioxide is transported in the blood in diverse forms: dissolved in the plasma, or linked to proteins independently of the PCO2. Carbone dioxide is transported by the hemoglobin back to the lungs, where it is exhaled (2, 10).
Toxicity ValuesLC50: 470 000 ppm (Inhalation, Rat) (9)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity (not listed by IARC). (6)
Uses/SourcesCarbon dioxide is used by the food industry, the oil industry, and the chemical industry. It is used in many consumer products that require pressurized gas. Life jackets often contain canisters of pressured carbon dioxide for quick inflation. Aluminum capsules are also sold as supplies of compressed gas for airguns, paintball markers, for inflating bicycle tires, and for making seltzer (7).
Minimum Risk LevelNot Available
Health EffectsCarbon dioxide poisoning (Hypercapnia) can induce increased cardiac output, an elevation in arterial blood pressure, and a propensity toward arrhythmias (8).
SymptomsFlushed skin, full pulse, extrasystoles, muscle twitches, hand flaps, reduced neural activity, headache, and possibly a raised blood pressure. In severe poisoning, symptomatology progresses to disorientation, panic, hyperventilation, convulsions, unconsciousness, and eventually death (8).
TreatmentIn case of inhalation, administer 100% humidified supplemental oxygen with assisted ventilation as required. Administer a benzodiazepine IV if seizures occur. Irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes if exposure occurred through eye exposure. In case of dermal exposure, rewarming and a variety of topical treatments are indicated for frostbite injury. (4)
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB01967
PubChem Compound ID280
ChEMBL IDCHEMBL1231871
ChemSpider ID274
KEGG IDC00011
UniProt IDNot Available
OMIM ID141250 , 172460 , 259900 , 266500
ChEBI ID16526
BioCyc IDCARBON-MONOXIDE
CTD IDD002245
Stitch IDCarbon dioxide
PDB IDCO2
ACToR ID3647
Wikipedia LinkCarbon Dioxide
References
Synthesis ReferenceCallahan, Richard A. Process and apparatus for producing liquid carbon dioxide. U.S. (1993), 11 pp.
MSDSLink
General References
  1. Ozensoy O, Arslan O, Kockar F: Differential in vitro inhibition effects of some antibiotics on tumor associated carbonic anhydrase isozymes of hCA-IX and hCA-XII. J Enzyme Inhib Med Chem. 2008 Aug;23(4):579-85. doi: 10.1080/14756360701731957 . [18666004 ]
  2. Balasubramanian M, Moorthy PS, Neelagandan K, Ponnuswamy MN: Preliminary Crystallographic Study of Hemoglobin from Buffalo (Bubalus bubalis): A Low Oxygen Affinity Species. Protein Pept Lett. 2009;16(2):213-5. [19200047 ]
  3. Sato K, Yoshida K, Takahashi H, Ito K, Kamata M, Higuchi H, Shimizu T, Itoh K, Inoue K, Tezuka T, Suzuki T, Ohkubo T, Sugawara K, Otani K: Association between -1438G/A promoter polymorphism in the 5-HT(2A) receptor gene and fluvoxamine response in Japanese patients with major depressive disorder. Neuropsychobiology. 2002;46(3):136-40. [12422060 ]
  4. Rumack BH (2009). POISINDEX(R) Information System. Englewood, CO: Micromedex, Inc. CCIS Volume 141, edition expires Aug, 2009.
  5. Gilman AG, Rall TW, Nies AS and Taylor P (eds) (1990). Goodman and Gilman's The Pharmacological Basis of Therapeutics. 8th ed. New York, NY. Pergamon Press.
  6. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
  7. Wikipedia. Carbon dioxide. Last Updated 5 August 2009. [Link]
  8. Wikipedia. Carbon dioxide poisoning. Last Updated 5 August 2009. [Link]
  9. Air Gas (2009). Material Safety Data Sheet. Carbon Dioxide / Nitrogen Dioxide / Oxygen / Sulfur Dioxide. [Link]
  10. Scherperell, Philippe (2009). Carbon Dioxide Metabolism - Capnography. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. Adenylate cyclase type 2
General Function:
Protein heterodimerization activity
Specific Function:
Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642). Down-stream signaling cascades mediate changes in gene expression patterns and lead to increased IL6 production. Functions in signaling cascades downstream of the muscarinic acetylcholine receptors (By similarity).
Gene Name:
ADCY2
Uniprot ID:
Q08462
Molecular Weight:
123602.25 Da
References
  1. Townsend PD, Holliday PM, Fenyk S, Hess KC, Gray MA, Hodgson DR, Cann MJ: Stimulation of mammalian G-protein-responsive adenylyl cyclases by carbon dioxide. J Biol Chem. 2009 Jan 9;284(2):784-91. doi: 10.1074/jbc.M807239200. Epub 2008 Nov 13. [19008230 ]