Canmetcon
Record Information
Version1.0
Creation date2015-05-07 19:58:09 UTC
Update date2018-05-29 01:54:54 UTC
Primary IDFDB030738
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCO2
DescriptionCarbon dioxide, also known as carbonic anhydride or [co2], is a member of the class of compounds known as other non-metal oxides. Other non-metal oxides 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'. Carbon dioxide can be found in a number of food items such as cascade huckleberry, ginkgo nuts, horned melon, and black cabbage, which makes carbon dioxide a potential biomarker for the consumption of these food products. Carbon dioxide can be found primarily in blood and urine, as well as in human kidney and liver tissues. Carbon dioxide exists in all living species, ranging from bacteria to humans. In humans, carbon dioxide is involved in several metabolic pathways, some of which include phosphatidylethanolamine biosynthesis PE(16:1(9Z)/18:3(6Z,9Z,12Z)), phosphatidylethanolamine biosynthesis PE(14:1(9Z)/20:0), phosphatidylcholine biosynthesis PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0), and phosphatidylethanolamine biosynthesis PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)). Carbon dioxide is also involved in several metabolic disorders, some of which include smith-lemli-opitz syndrome (SLOS), warburg effect, isovaleric acidemia, and succinyl coa: 3-ketoacid coa transferase deficiency. Carbon dioxide is a non-carcinogenic (not listed by IARC) potentially toxic compound. Carbon dioxide (chemical formula CO2) is a colorless gas with a density about 50% higher than that of dry air. Carbon dioxide consists of a carbon atom covalently double bonded to two oxygen atoms. It occurs naturally in Earth's atmosphere as a trace gas at a concentration of about 0.04 percent (400 ppm) by volume. Natural sources include volcanoes, hot springs and geysers, and it is freed from carbonate rocks by dissolution in water and acids. Because carbon dioxide is soluble in water, it occurs naturally in groundwater, rivers and lakes, ice caps, glaciers and seawater. It is present in deposits of petroleum and natural gas. Carbon dioxide is odorless at normally encountered concentrations, however at high concentrations it has a sharp and acidic odor . Signs of intoxication have been produced by a 30-minute exposure at 50,000 ppm , and a few minutes exposure at 70,000 to 100,000 ppm produces unconsciousness (DrugBank). In 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 (T36)
CAS Number124-38-9
Structure
Thumb
Synonyms
SynonymSource
[CO2]ChEBI
Carbonic anhydrideChEBI
CO2ChEBI
e 290ChEBI
e-290ChEBI
e290ChEBI
R-744ChEBI
Carbon oxideHMDB
Carbon-12 dioxideHMDB
Carbonic acid anhydrideHMDB
Carbonic acid gasHMDB
Anhydride, carbonicHMDB
Dioxide, carbonHMDB
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
Chemical FormulaCO2
IUPAC namemethanedione
InChI IdentifierInChI=1S/CO2/c2-1-3
InChI KeyCURLTUGMZLYLDI-UHFFFAOYSA-N
Isomeric SMILESO=C=O
Average Molecular Weight44.0095
Monoisotopic Molecular Weight43.989829244
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ffb540455919d1e43969View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ffb540455919d1e43969View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-9afc44eaa1fe34c4f458View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e0View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-e1cf88df1066f206d01fView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference