AFCDB: Formaldehyde (FDB009445)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:35 UTC

Update date

2019-11-26 03:03:28 UTC

Primary ID

FDB009445

Secondary Accession Numbers

FDB004858

Chemical Information

FooDB Name

Formaldehyde

Description

Formaldehyde, 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 exists in all living species, ranging from bacteria to plants to humans. Formaldehyde has been detected, but not quantified in, several different foods, such as roselles (Hibiscus sabdariffa), pepper (spice), towel gourds (Luffa aegyptiaca), spearmints (Mentha spicata), and hard wheats (Triticum durum). 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. Based on a literature review a significant number of articles have been published on Formaldehyde.

CAS Number

50-00-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	198 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-0.47	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	6.31 m³·mol⁻¹	ChemAxon
Polarizability	2.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CH2O

IUPAC name

formaldehyde

InChI Identifier

InChI=1S/CH2O/c1-2/h1H2

InChI Key

WSFSSNUMVMOOMR-UHFFFAOYSA-N

Isomeric SMILES

C=O

Average Molecular Weight

30.026

Monoisotopic Molecular Weight

30.010564686

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Carbonyl compounds

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:16842 )
aldehyde (CHEBI:16842 )
an <i>n</i>-alkanal (FORMALDEHYDE )

Ontology

Physiological effect

Health effect:

Health condition:

Gastrointestinal disorders:

Vomiting

General disorders and administration site conditions:

Pain

Ingestion

Source:

Environmental:

Biological:

Animal

Water disinfection

Role

Indirect biological role:

Environmental role:

Industrial application:

Food and nutrition

Household products:

Antimicrobial agent:

Disinfectant

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-92 oC
Boiling Point	Not Available
Experimental Water Solubility	400 mg/mL at 20 oC	PICKRELL,JA et al. (1983)
Experimental logP	0.35	HANSCH,C ET AL. (1995)
Experimental pKa	13.3
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-58b4df664ee160d1f943	2014-09-20	View Spectrum
Predicted GC-MS	Aldehydes, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-2863df3346e6e0796248	Spectrum
Predicted GC-MS	Aldehydes, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-1534590d4d03d9b463f5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-1534590d4d03d9b463f5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1534590d4d03d9b463f5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-eaca5f454fe5238ba078	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-eaca5f454fe5238ba078	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-eaca5f454fe5238ba078	2021-09-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, TMS, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16842

Phenol-Explorer ID

Not Available

DrugBank ID

DB03843

HMDB ID

HMDB01426

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1397

Dr. Duke ID

FORMALDEHYDE

BIGG ID

33726

KNApSAcK ID

Not Available

HET ID

FOR

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Formaldehyde

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
allergenic	50904	A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.	DUKE
anesthetic			DUKE
anti cystitic			DUKE
anti plantar			DUKE
anti septic	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
anti viral	22587	A substance that destroys or inhibits replication of viruses.	DUKE
fungicide	24127	A substance used to destroy fungal pests.	DUKE
irritant			DUKE
mutagenic			DUKE
neoplastic			DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE
scolicide	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
carcinogenic	50903	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

Name	Gene Name	UniProt ID
Cytochrome P450, family 1, subfamily A, polypeptide 1	CYP1A1	A0N0X8
Cytochrome P450 2D6	CYP2D6	Q6NWU0
Lysine-specific demethylase 2A	KDM2A	Q9Y2K7
Lysine-specific demethylase 2B	KDM2B	Q8NHM5
Peroxiredoxin-6	PRDX6	P30041

Pathways

Name	SMPDB Link	KEGG Link
Glycine and Serine Metabolism	SMP00004	map00260

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Formaldehyde (FDB009445)

Structure for FDB009445 (Formaldehyde)