Formaldehyde cyanohydrin (CHEM004129)

Record Information
Version1.0
Creation Date2016-05-19 01:35:28 UTC
Update Date2026-08-22 09:38:40 UTC
Accession NumberCHEM004129
Identification
Common NameFormaldehyde cyanohydrin
ClassSmall Molecule
Description
An cyanohydrin that is acetonitrile in which one of the hydrogens has been replaced by a hydroxy group.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-HydroxyacetonitrileChEBI
CyanomethanolChEBI
Formaldehyde cyanohydrinChEBI
Glycolic nitrileChEBI
HydroxyacetonitrileChEBI
GlycolonitrileMeSH
Cyanohydrin formaldehydeMeSH
Chemical FormulaC2H3NO
Average Molecular Mass57.052 g/mol
Monoisotopic Mass57.021 g/mol
CAS Registry Number107-16-4
IUPAC Name2-hydroxyacetonitrile
Traditional Nameglycolonitrile
SMILESOCC#N
InChI IdentifierInChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
InChI KeyLTYRAPJYLUPLCI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyanohydrins. These are organic compounds containing the cyanohydrin functional group, -C(OH)CN.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentCyanohydrins
Alternative Parents
Substituents
  • Alpha-hydroxynitrile
  • Cyanohydrin
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility24 g/LALOGPS
logP-1.2ALOGPS
logP-0.98ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)12.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.33 m³·mol⁻¹ChemAxon
Polarizability5.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0252871
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGlycolonitrile
Chemspider ID7569
ChEBI ID137685
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=13786387
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19333557
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24202268
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=27026650
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3801055