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Identification
NameFormaldehyde
Accession NumberDB03843  (EXPT01444)
TypeSmall Molecule
GroupsExperimental
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
SynonymLanguageCode
MethanalNot AvailableNot Available
Methyl aldehydeNot AvailableNot Available
Methylene oxideNot AvailableNot Available
OxomethaneNot AvailableNot Available
OxomethyleneNot AvailableNot Available
OxymethyleneNot AvailableNot Available
ParaformNot AvailableNot Available
ParaformaldehydeNot AvailableNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International Brands
NameCompany
FormalinNot Available
FormolNot Available
Brand mixtures
Brand NameIngredients
Buckleys Formo Cresol LiquidCresol + Formaldehyde
Duoplant Plantar Wart TreatmentFormaldehyde + Lactic Acid + Salicylic Acid
Formo CresolCresol + Formaldehyde
SaltsNot Available
Categories
CAS number50-00-0
WeightAverage: 30.026
Monoisotopic: 30.010564686
Chemical FormulaCH2O
InChI KeyWSFSSNUMVMOOMR-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
IndicationNot Available
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 substrateNon-inhibitor0.9662
CYP450 2D6 substrateNon-inhibitor0.9735
CYP450 2C19 substrateNon-inhibitor0.9531
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
Packagers
Dosage formsNot Available
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
SpectraMS/MSMS1D NMR2D NMR
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 ReferenceNot 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 September 16, 2013 17:22