Formaldehyde - DrugBank

ID Pharmacology Interactions References Trials Economics Properties Spectra Taxonomy

Targets (1)

Identification

Name

Formaldehyde

Accession Number

DB03843 (EXPT01444)

Type

Small Molecule

Groups

Approved, Vet Approved

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

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

Synonyms

Formaldehyde solution

Formalin

Formol

Methanal

Methyl aldehyde

Methylene oxide

Oxomethane

Oxomethylene

Oxymethylene

Paraform

Paraformaldehyde

External IDs

NSC-298885

Product Ingredients

Not Available

Approved Prescription Products

Not Available

Approved Generic Prescription Products

Not Available

Approved Over the Counter Products

Not Available

Unapproved/Other Products

Name	Dosage	Strength	Route	Labeller	Marketing Start	Marketing End
Forma-ray	Liquid	.2 mL/59mL	Topical	Gordon Laboratories	2010-07-15	Not applicable	US
Formadon	Liquid	.1 mL/59mL	Topical	Gordon Laboratories	2010-06-21	Not applicable	US
Formaldehyde	Solution	100 mg/mL	Topical	Rochester Pharmaceuticals	2011-04-27	Not applicable	US

International Brands

Not Available

Brand mixtures

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End
British Army Foot Pwr	Boric acid Formaldehyde Salicylic acid Zinc oxide	Powder	Topical	Regal Pharms, Division Of Bradcan Corporation	1980-12-31	2001-07-11	Canada
Caustinerf	Camphor Formaldehyde Lidocaine Parachlorophenol	Tablet	Dental	Septodont	1972-12-31	2000-08-03	Canada
Root Canal Therapy	Cresol Formaldehyde	Liquid	Dental	Ar Medicom Inc.	1999-11-26	2006-08-03	Canada

Categories

UNII

1HG84L3525

CAS number

50-00-0

Weight

Average: 30.026
Monoisotopic: 30.010564686

Chemical Formula

CH₂O

InChI Key

WSFSSNUMVMOOMR-UHFFFAOYSA-N

InChI

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

IUPAC Name

formaldehyde

SMILES

C=O

Pharmacology

Indication

Use for drying skin before or after surgical removal of warts or where dryness is required.

Structured Indications

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Target	Kind	Pharmacological action	Actions	Organism	UniProt ID
D-alanyl-D-alanine carboxypeptidase	Protein	unknown	Not Available	Streptomyces sp. (strain R61)	P15555	details

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Acute oral toxicity (LD50): 42 mg/kg [Mouse].

Affected organisms

Not Available

Pathways

Pathway	Category	SMPDB ID
Lidocaine (Local Anaesthetic) Action Pathway	Drug action	SMP00398
Teniposide Action Pathway	Drug action	SMP00443
Imipramine Metabolism Pathway	Drug metabolism	SMP00625
Nicotine Metabolism Pathway	Drug metabolism	SMP00628
Caffeine Metabolism	Metabolic	SMP00028
Methadone Action Pathway	Drug action	SMP00408
Venlafaxine Metabolism Pathway	Drug metabolism	SMP00636
Doxepin Metabolism Pathway	Drug metabolism	SMP00641
Mycophenolic Acid Metabolism Pathway	Drug metabolism	SMP00652
3-Phosphoglycerate dehydrogenase deficiency	Disease	SMP00721
Codeine Action Pathway	Drug action	SMP00405
Imipramine Action Pathway	Drug action	SMP00422
Tamoxifen Action Pathway	Drug action	SMP00471
Hyperglycinemia, non-ketotic	Disease	SMP00485
Levomethadyl Acetate Metabolism Pathway	Drug metabolism	SMP00638
Artemether Metabolism Pathway	Drug metabolism	SMP00651
Non Ketotic Hyperglycinemia	Disease	SMP00223
Citalopram Action Pathway	Drug action	SMP00424
Etoposide Action Pathway	Drug action	SMP00442
Dimethylglycine Dehydrogenase Deficiency	Disease	SMP00484
Teniposide Metabolism Pathway	Drug metabolism	SMP00602
Tamoxifen Metabolism Pathway	Drug metabolism	SMP00606
Codeine Metabolism Pathway	Drug metabolism	SMP00621
Methadone Metabolism Pathway	Drug metabolism	SMP00624
Citalopram Metabolism Pathway	Drug metabolism	SMP00627
Clomipramine Metabolism Pathway	Drug metabolism	SMP00639
Rosiglitazone Metabolism Pathway	Drug metabolism	SMP00653
Glycine and Serine Metabolism	Metabolic	SMP00004
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)	Disease	SMP00179
Dimethylglycine Dehydrogenase Deficiency	Disease	SMP00242

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not 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 References

Not Available

External Links

Resource	Link
Human Metabolome Database (HMDB)	HMDB01426
KEGG Drug	D00017
KEGG Compound	C00067
PubChem Compound	712
PubChem Substance	46505094
ChemSpider	692
ChEBI	16842
ChEMBL	CHEMBL1255
PharmGKB	PA449703
IUPHAR	4196
Guide to Pharmacology	4196
HET	FOR
Drug Product Database	6970
Drugs.com	http://www.drugs.com/cdi/formaldehyde-solution.html
Wikipedia	Formaldehyde

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1PW1

FDA label

Not Available

MSDS

Download (82.2 KB)

Clinical Trials

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Dosage forms

Form	Route	Strength
Powder	Topical
Tablet	Dental
Liquid	Topical	.2 mL/59mL
Liquid	Topical	.1 mL/59mL
Solution	Topical	100 mg/mL
Liquid	Dental

Prices

Not Available

Patents

Not Available

Properties

State

Gas

Experimental Properties

Property	Value	Source
melting point (°C)	-92 °C	PhysProp
boiling point (°C)	-19.1 °C	PhysProp
water solubility	4E+005 mg/L (at 20 °C)	PICKRELL,JA ET AL. (1983)
logP	0.35	HANSCH,C ET AL. (1995)
pKa	13.3 (at 25 °C)	SERJEANT,EP & DEMPSEY,B (1979)

Predicted Properties

Property	Value	Source
Water Solubility	198.0 mg/mL	ALOGPS
logP	-0.68	ALOGPS
logP	-0.47	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Basic)	-6.5	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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted ADMET features

Property	Value	Probability
Human Intestinal Absorption	+	0.9757
Blood Brain Barrier	+	0.982
Caco-2 permeable	+	0.7834
P-glycoprotein substrate	Non-substrate	0.8663
P-glycoprotein inhibitor I	Non-inhibitor	0.9633
P-glycoprotein inhibitor II	Non-inhibitor	0.9831
Renal organic cation transporter	Non-inhibitor	0.9145
CYP450 2C9 substrate	Non-substrate	0.8628
CYP450 2D6 substrate	Non-substrate	0.9157
CYP450 3A4 substrate	Non-substrate	0.8203
CYP450 1A2 substrate	Non-inhibitor	0.8503
CYP450 2C9 inhibitor	Non-inhibitor	0.9662
CYP450 2D6 inhibitor	Non-inhibitor	0.9735
CYP450 2C19 inhibitor	Non-inhibitor	0.9531
CYP450 3A4 inhibitor	Non-inhibitor	0.977
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9443
Ames test	AMES toxic	0.645
Carcinogenicity	Carcinogens	0.6567
Biodegradation	Ready biodegradable	0.7562
Rat acute toxicity	2.5082 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9573
hERG inhibition (predictor II)	Non-inhibitor	0.9823

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-793a330f9e6c7661e86d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-5ea4ad4bdb0565b737bb	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-58b4df664ee160d1f943	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available

Taxonomy

Description

This compound 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

Organic oxides / Hydrocarbon derivatives

Substituents

Organic oxide / Hydrocarbon derivative / Carbonyl group / Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

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

Targets

Details

1. D-alanyl-D-alanine carboxypeptidase

Kind: Protein
Organism: Streptomyces sp. (strain R61)
Pharmacological action: unknown

General Function:: Serine-type d-ala-d-ala carboxypeptidase activity
Specific Function:: Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e. a D-alanyl-D-alanine-terminated peptide), it becomes immobilized in the form of a long-lived, serine-ester-linked acyl enzyme and thus behave as penicillin-binding protein (PBP).
Gene Name:: Not Available
Uniprot ID:: P15555
Uniprot Name:: D-alanyl-D-alanine carboxypeptidase
Molecular Weight:: 42916.725 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
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:17016423 ]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2017 16:55

Structure for DB03843 (Formaldehyde)

Targets

References