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Identification
NameFormaldehyde
Accession NumberDB03843  (EXPT01444)
TypeSmall Molecule
GroupsApproved
Description

A highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. Formaldehyde solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717)

Structure
Thumb
Synonyms
Methanal
Methyl aldehyde
Methylene oxide
Oxomethane
Oxomethylene
Oxymethylene
Paraform
Paraformaldehyde
External Identifiers Not Available
Prescription Products
NameDosageStrengthRouteLabellerMarketing StartMarketing End
Forma-rayliquid.2 mL/59mLtopicalGordon Laboratories2010-07-15Not applicableUs 0a2ef1ad1c84951dc1392a8bbe1f3cb241c91ed59e44ad8268635315440d978c
Formadonliquid.1 mL/59mLtopicalGordon Laboratories2010-06-21Not applicableUs 0a2ef1ad1c84951dc1392a8bbe1f3cb241c91ed59e44ad8268635315440d978c
Formaldehydesolution100 mg/mLtopicalRochester Pharmaceuticals2011-04-27Not applicableUs 0a2ef1ad1c84951dc1392a8bbe1f3cb241c91ed59e44ad8268635315440d978c
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International Brands
NameCompany
FormalinNot Available
FormolNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNII1HG84L3525
CAS number50-00-0
WeightAverage: 30.026
Monoisotopic: 30.010564686
Chemical FormulaCH2O
InChI KeyInChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N
InChI
InChI=1S/CH2O/c1-2/h1H2
IUPAC Name
formaldehyde
SMILES
C=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydrocarbon derivatives. These are derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. THey contain at least one carbon atom and heteroatom.
KingdomOrganic compounds
Super ClassHydrocarbon derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentHydrocarbon derivatives
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationUse for drying skin before or after surgical removal of warts or where dryness is required.
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityAcute oral toxicity (LD50): 42 mg/kg [Mouse].
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9757
Blood Brain Barrier+0.982
Caco-2 permeable+0.7834
P-glycoprotein substrateNon-substrate0.8663
P-glycoprotein inhibitor INon-inhibitor0.9633
P-glycoprotein inhibitor IINon-inhibitor0.9831
Renal organic cation transporterNon-inhibitor0.9145
CYP450 2C9 substrateNon-substrate0.8628
CYP450 2D6 substrateNon-substrate0.9157
CYP450 3A4 substrateNon-substrate0.8203
CYP450 1A2 substrateNon-inhibitor0.8503
CYP450 2C9 inhibitorNon-inhibitor0.9662
CYP450 2D6 inhibitorNon-inhibitor0.9735
CYP450 2C19 inhibitorNon-inhibitor0.9531
CYP450 3A4 inhibitorNon-inhibitor0.977
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9443
Ames testAMES toxic0.645
CarcinogenicityCarcinogens 0.6567
BiodegradationReady biodegradable0.7562
Rat acute toxicity2.5082 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9573
hERG inhibition (predictor II)Non-inhibitor0.9823
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
Packagers
Dosage forms
FormRouteStrength
Liquidtopical.2 mL/59mL
Liquidtopical.1 mL/59mL
Solutiontopical100 mg/mL
PricesNot Available
PatentsNot Available
Properties
StateGas
Experimental Properties
PropertyValueSource
melting point-92 °CPhysProp
boiling point-19.1 °CPhysProp
water solubility4E+005 mg/L (at 20 °C)PICKRELL,JA ET AL. (1983)
logP0.35HANSCH,C ET AL. (1995)
pKa13.3 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility198.0 mg/mLALOGPS
logP-0.68ALOGPS
logP-0.47ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.31 m3·mol-1ChemAxon
Polarizability2.58 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-z000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-z000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-z000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-z000000000-5ea4ad4bdb0565b737bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-z000000000-5ea4ad4bdb0565b737bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-z000000000-5ea4ad4bdb0565b737bbView in MoNA
MSMass Spectrum (Electron Ionization)splash10-z000000000-58b4df664ee160d1f943View in MoNA
1D NMR1H NMR SpectrumNot Available
2D NMR[1H,1H] 2D NMR SpectrumNot Available
References
Synthesis Reference

Walter Hasselman, Jr., “Process for the preparation of phenol-urea-formaldehyde condensation products.” U.S. Patent US4345061, issued August, 1926.

US4345061
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSDownload (82.2 KB)
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. D-alanyl-D-alanine carboxypeptidase

Kind: Protein

Organism: Streptomyces sp. (strain R61)

Pharmacological action: unknown

Components

Name UniProt ID Details
D-alanyl-D-alanine carboxypeptidase P15555 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on December 08, 2015 16:09