Back to Compounds

Carbon dioxide (FDB014084)

Record Information
Version1.0
Creation date2010-04-08 22:11:04 UTC
Update date2020-09-17 15:39:01 UTC
Primary IDFDB014084
Secondary Accession Numbers
  • FDB030738
Chemical Information
FooDB NameCarbon dioxide
DescriptionCarbon dioxide, also known as [CO2] or e 290, 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'. Carbon dioxide is possibly neutral. Carbon dioxide exists in all living species, ranging from bacteria to humans. Carbon dioxide is an odorless tasting compound. Outside of the human body, Carbon dioxide has been detected, but not quantified in, several different foods, such as rowanberries, safflowers, triticales, strawberry guava, and rambutans. This could make carbon dioxide a potential biomarker for the consumption of these foods. Carbon dioxide is a potentially toxic compound.
CAS Number124-38-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 27.29%; O 72.71%DFC
Melting PointMp -57 under 5 atm.°DFC
Boiling PointSubl. -78.46°DFC
Experimental Water Solubility1.48 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.83HANSCH,C ET AL. (1995)
Experimental pKa6.35, 10.33
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-e1cf88df1066f206d01f2014-09-20View Spectrum
GC-MSCarbon dioxide, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-ffb540455919d1e43969Spectrum
GC-MSCarbon dioxide, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-ffb540455919d1e43969Spectrum
Predicted GC-MSCarbon dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-9afc44eaa1fe34c4f458Spectrum
Predicted GC-MSCarbon dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCarbon dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff72015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff72015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-eb2207f7400e9144fff72015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e02015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e02015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b7e6c1e22f1f90c5a8e02015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-24View Spectrum
NMR
TypeDescriptionView
ChemSpider ID274
ChEMBL IDCHEMBL1231871
KEGG Compound IDC00011
Pubchem Compound ID280
Pubchem Substance IDNot Available
ChEBI ID16526
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01967
CRC / DFC (Dictionary of Food Compounds) IDJNR87-R:JNR87-R
EAFUS ID519
Dr. Duke IDNot Available
BIGG ID33506
KNApSAcK IDNot Available
HET IDCO2
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1227321
SuperScent IDNot Available
Wikipedia IDCarbon Dioxide
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
Enzymes
NameGene NameUniProt ID
Aromatic-L-amino-acid decarboxylaseDDCP20711
Lysine-specific demethylase 2AKDM2AQ9Y2K7
Lysine-specific demethylase 2BKDM2BQ8NHM5
Aminomethyltransferase, mitochondrialAMTP48728
Glycine dehydrogenase [decarboxylating], mitochondrialGLDCP23378
Glycine cleavage system H protein, mitochondrialGCSHP23434
Histidine decarboxylaseHDCP19113
Serine palmitoyltransferase 1SPTLC1O15269
Prolyl 4-hydroxylase subunit alpha-2P4HA2O15460
Prolyl 4-hydroxylase subunit alpha-1P4HA1P13674
Prolyl 4-hydroxylase subunit alpha-3P4HA3Q7Z4N8
Liver carboxylesterase 1CES1P23141
Lysosomal acid lipase/cholesteryl ester hydrolaseLIPAP38571
Carboxylesterase 5ACES5AQ6NT32
6-phosphogluconate dehydrogenase, decarboxylatingPGDP52209
Ornithine decarboxylaseODC1P11926
Peroxiredoxin-6PRDX6P30041
Gamma-glutamyltranspeptidase 1GGT1P19440
Gamma-glutamyltransferase 6GGT6Q6P531
Gamma-glutamyltransferase 5GGT5P36269
Malonyl-CoA decarboxylase, mitochondrialMLYCDO95822
Fatty acid synthaseFASNP49327
Glutamate decarboxylase 2GAD2Q05329
Glutamate decarboxylase 1GAD1Q99259
Arginine decarboxylaseADCQ96A70
Cocaine esteraseCES2O00748
Cysteine sulfinic acid decarboxylaseCSADQ9Y600
Pyruvate dehydrogenase E1 component subunit beta, mitochondrialPDHBP11177
Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrialPDHA1P08559
Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrialPDHA2P29803
2-oxoisovalerate dehydrogenase subunit beta, mitochondrialBCKDHBP21953
2-oxoglutarate dehydrogenase, mitochondrialOGDHQ02218
2-oxoglutarate dehydrogenase-like, mitochondrialOGDHLQ9ULD0
Carbonic anhydrase 6CA6P23280
Carbonic anhydrase-related proteinCA8P35219
Carbamoyl-phosphate synthase [ammonia], mitochondrialCPS1P31327
Uridine 5'-monophosphate synthaseUMPSP11172
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, mitochondrialDLATP10515
Phosphatidylserine decarboxylase proenzymePISDQ9UG56
Elongation of very long chain fatty acids protein 4ELOVL4Q9GZR5
Multifunctional protein ADE2PAICSP22234
Serine palmitoyltransferase 2SPTLC2O15270
Serine palmitoyltransferase 3SPTLC3Q9NUV7
Diphosphomevalonate decarboxylaseMVDP53602
Cytosolic 10-formyltetrahydrofolate dehydrogenaseALDH1L1O75891
Mitochondrial 10-formyltetrahydrofolate dehydrogenaseALDH1L2Q3SY69
2-amino-3-carboxymuconate-6-semialdehyde decarboxylaseACMSDQ8TDX5
3-oxoacyl-[acyl-carrier-protein] synthase, mitochondrialOXSMQ9NWU1
D-dopachrome decarboxylaseDDTP30046
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
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference