Coal, anthracite, calcined (CED0004054)

Record Information
Version1.0
Creation Date2016-05-19 04:19:51 UTC
Update Date2026-04-05 12:17:39 UTC
Accession NumberCHEM013871
Identification
Common NameCoal, anthracite, calcined
ClassSmall Molecule
Description
Coal, anthracite, calcined is a chemical compound with the formula CH2O3 and an average molecular weight of 62.02 g/mol. Coal, anthracite, calcined belongs to the organic carbonic acids, a subclass of organic carbonic acids and derivatives within the organic compounds. This substance is found in or released from 11 recorded sources. Within the building and construction sector, it is associated with ceilings, fencing, floors, roofs, stairs and ramps, and three additional sources. Furthermore, it is present in electrical and electronic equipment, specifically in amplifiers, antennas, and adjustable resistors.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[CO(OH)2]ChEBI
Dihydrogen carbonateChEBI
H2CO3ChEBI
KoehlensaeureChEBI
Dihydrogen carbonic acidGenerator
Hydrogen carbonic acidGenerator
CarbonateGenerator, HMDB
Acid OF airHMDB
Aerial acidHMDB
Bisodium carbonateHMDB
CalcinedHMDB
Carbonic acid sodium saltHMDB
ConsalHMDB
Crystol carbonateHMDB
Disodium carbonateHMDB
Mild alkaliHMDB
Na-XHMDB
OxyperHMDB
Sal sodaHMDB
Salt OF sodaHMDB
Scotch sodaHMDB
SodaHMDB
Soda ashHMDB
Sodium carbonateHMDB
Sodium carbonate anhydrousHMDB
Sodium carbonate hydratedHMDB
Sodium carbonate peroxyhydrateHMDB
Solvay sodaHMDB
Trona soda ashHMDB
Tronalight light soda ashHMDB
Acid, carbonicMeSH, HMDB
Carbonic acidMeSH, HMDB
Ions, bicarbonateMeSH
Carbonate, hydrogenMeSH
Carbonates, hydrogenMeSH
Bicarbonate ionMeSH
Hydrogen carbonatesMeSH
BicarbonatesMeSH
Bicarbonate ionsMeSH
Carbonic acid ionsMeSH
Ions, carbonic acidMeSH
Chemical FormulaCH2O3
Average Molecular Mass62.025 g/mol
Monoisotopic Mass62.000 g/mol
CAS Registry Number68187-59-7
IUPAC Namecarbonic acid
Traditional Namecarbonic acid
SMILESOC(O)=O
InChI IdentifierInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
InChI KeyBVKZGUZCCUSVTD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassOrganic carbonic acids
Direct ParentOrganic carbonic acids
Alternative Parents
Substituents
  • Carbonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility231 g/LALOGPS
logP0.6ALOGPS
logP0.25ChemAxon
logS0.57ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.5 m³·mol⁻¹ChemAxon
Polarizability4.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03di-9000000000-310dbbc64fba7d9c667eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00du-9300000000-b9ab1da5629a3dfff55fNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-53429210d3161a8e792fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-65bbb10c2768f3746b62Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-b6afca3e3ac002546879Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-0ef3797aeb5276c64c90Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-5b50453541e6f14e35beNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-5b50453541e6f14e35beNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-3142be69389832d3eb4bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-3142be69389832d3eb4bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-3142be69389832d3eb4bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-65a6c4ac46a60ccd0a02Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-75ba60e3edf4ccfcfbe0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-a1e091bb1f5fa6e9cbc7Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
779.0Log mg/kg[440:1400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)61.5787
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)17.9053
Click to view 3D structureFumarate hydratase, mitochondrialP10173Sus scrofaPredicted (SEA)0.0778492
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)1.08989
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)59.399
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)6.30579
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)4.04816
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)1.47914
Click to view 3D structureSuccinate receptor 1Q99MT6Mus musculusPredicted (SEA)1.71268
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)2102.08
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2857.38
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)2474.67
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)2124.51
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)1602.6
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)584.181
Click to view 3D structureProlyl 4-hydroxylase subunit alpha-1P54001Rattus norvegicusPredicted (SEA)3.03612
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)1712.76
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)546.969
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)25.301
Metallo-beta-lactamase type 2 structureClick to view 3D structureMetallo-beta-lactamase type 2C7C422Klebsiella pneumoniaePredicted (SEA)142.542
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)205.444
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)2335.87
Click to view 3D structureGlutamate transporter homologO59010Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)Predicted (SEA)17.7496
Click to view 3D structureGlutamate receptor ionotropic, NMDA 1P35439Rattus norvegicusPredicted (SEA)104.551
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)2374.17
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0000595
FooDB IDFDB023191
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID1436647
BioCyc IDNot Available
METLIN ID6944
PDB IDNot Available
Wikipedia LinkCarbonic acid
Chemspider ID747
ChEBI ID28976
PubChem Compound ID767
Kegg Compound IDC01353
YMDB IDYMDB00382
ECMDB IDECMDB03538
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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