Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:08:35 UTC
Update date2019-11-26 03:03:28 UTC
Primary IDFDB009445
Secondary Accession Numbers
  • FDB004858
Chemical Information
FooDB NameFormaldehyde
DescriptionFormaldehyde, also known as formalin or methanal, belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group. Formaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Formaldehyde exists in all living species, ranging from bacteria to humans. Formaldehyde is found, on average, in the highest concentration within carrots. Formaldehyde has also been detected, but not quantified in, several different foods, such as french plantains, black-eyed pea, apricots, cauliflowers, and tamarinds. This could make formaldehyde a potential biomarker for the consumption of these foods. Formaldehyde is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound.
CAS Number50-00-0
Structure
Thumb
Synonyms
SynonymSource
FormaldehydChEBI
FORMALINChEBI
MethanalChEBI
Methylene oxideChEBI
OxomethaneChEBI
OxomethyleneChEBI
HyperbandKegg
MethaldehydeHMDB
Methylene glycolHMDB
Aldeide formicaHMDB
FannoformHMDB
FormalinaHMDB
FormalineHMDB
FormalithHMDB
Formic aldehydeHMDB
FormolHMDB
ParaformHMDB
Formalinmanual
Methyl aldehydebiospider
Oxymethylenebiospider
Predicted Properties
PropertyValueSource
Water Solubility198 g/LALOGPS
logP-0.68ALOGPS
logP-0.47ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.31 m³·mol⁻¹ChemAxon
Polarizability2.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCH2O
IUPAC nameformaldehyde
InChI IdentifierInChI=1S/CH2O/c1-2/h1H2
InChI KeyWSFSSNUMVMOOMR-UHFFFAOYSA-N
Isomeric SMILESC=O
Average Molecular Weight30.026
Monoisotopic Molecular Weight30.010564686
Classification
Description belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCarbonyl compounds
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Industrial process:

Role

Indirect biological role:

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-92 oC
Boiling PointNot Available
Experimental Water Solubility400 mg/mL at 20 oCPICKRELL,JA et al. (1983)
Experimental logP0.35HANSCH,C ET AL. (1995)
Experimental pKa13.3
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-2863df3346e6e0796248JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-793a330f9e6c7661e86dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-793a330f9e6c7661e86dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-793a330f9e6c7661e86dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-5ea4ad4bdb0565b737bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-5ea4ad4bdb0565b737bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5ea4ad4bdb0565b737bbJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-58b4df664ee160d1f943JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID692
ChEMBL IDCHEMBL1255
KEGG Compound IDC00067
Pubchem Compound ID712
Pubchem Substance IDNot Available
ChEBI ID16842
Phenol-Explorer IDNot Available
DrugBank IDDB03843
HMDB IDHMDB01426
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1397
Dr. Duke IDFORMALDEHYDE
BIGG ID33726
KNApSAcK IDNot Available
HET IDFOR
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDFormaldehyde
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
allergenic50904 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.DUKE
anestheticDUKE
anti cystiticDUKE
anti plantarDUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.DUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
irritantDUKE
mutagenicDUKE
neoplasticDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
scolicide33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
carcinogenic50903 A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.CHEBI
Enzymes
NameGene NameUniProt ID
Cytochrome P450, family 1, subfamily A, polypeptide 1CYP1A1A0N0X8
Cytochrome P450 2D6CYP2D6Q6NWU0
Lysine-specific demethylase 2AKDM2AQ9Y2K7
Lysine-specific demethylase 2BKDM2BQ8NHM5
Peroxiredoxin-6PRDX6P30041
Pathways
NameSMPDB LinkKEGG Link
Glycine and Serine MetabolismSMP00004 map00260
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).