Metabolite Formaldehyde

Name

Formaldehyde

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

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

Reactions

Fospropofol

Formaldehyde
Methenamine

Formaldehyde
Bronopol

Bromonitroethanol and Formaldehyde
- Bromonitroethanol
  
  Bromonitromethane and Formaldehyde
- Bromonitroethanol
  
  2-bromoethanol and Nitrite
Doxepin

Formaldehyde and N-desmethyldoxepin
- N-desmethyldoxepin
  
  Didesmethyl doxepin
- N-desmethyldoxepin
  
  Hydroxydesmethyl doxepin
  - Hydroxydesmethyl doxepin
    
    Hydroxydesmethyl doxepin glucuronide
Aripiprazole lauroxil

Lauric acid and N-hydroxymethyl-aripiprazole
- N-hydroxymethyl-aripiprazole
  
  Aripiprazole and Formaldehyde
  - Aripiprazole
    
    dehydro-aripiprazole

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9000000000-2863df3346e6e0796248
Mass Spectrum (Electron Ionization)	MS	splash10-004i-9000000000-58b4df664ee160d1f943
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-eaca5f454fe5238ba078
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-1534590d4d03d9b463f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-eaca5f454fe5238ba078
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-1534590d4d03d9b463f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-eaca5f454fe5238ba078
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-1534590d4d03d9b463f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-eaca5f454fe5238ba078
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-1534590d4d03d9b463f5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-1534590d4d03d9b463f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-eaca5f454fe5238ba078
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-1534590d4d03d9b463f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-eaca5f454fe5238ba078
1H NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	109.41712	predicted	DeepCCS 1.0 (2019)
[M-H]-	109.41712	predicted	DeepCCS 1.0 (2019)
[M+H]+	111.18172	predicted	DeepCCS 1.0 (2019)
[M+H]+	111.18172	predicted	DeepCCS 1.0 (2019)
[M+Na]+	117.95737	predicted	DeepCCS 1.0 (2019)
[M+Na]+	117.95737	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001426
KEGG Compound: C00067
ChemSpider: 692
ChEBI: 16842
ChEMBL: CHEMBL1255
PharmGKB: PA449703
PDBe Ligand: FOR
Wikipedia: Formaldehyde

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)	-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	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Formaldehyde

Structure for Formaldehyde

Collision Cross Sections (CCS)