1,3,5-Trioxane (CHEM016490)

Record Information
Version1.0
Creation Date2016-05-22 03:34:21 UTC
Update Date2026-08-22 13:29:06 UTC
Accession NumberCHEM016490
Identification
Common Name1,3,5-Trioxane
ClassSmall Molecule
Description
A saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,5-TrioxacyclohexaneChEBI
1,3,5-TrioxanChEBI
Formaldehyde, trimerChEBI
MetaformaldehydeChEBI
S-TrioxaneChEBI
Sym-trioxaneChEBI
TrioxymethyleneMeSH
Chemical FormulaC3H6O3
Average Molecular Mass90.078 g/mol
Monoisotopic Mass90.032 g/mol
CAS Registry Number110-88-3
IUPAC Name1,3,5-trioxane
Traditional Nametrioxane
SMILESC1OCOCO1
InChI IdentifierInChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
InChI KeyBGJSXRVXTHVRSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trioxanes. Trioxanes are compounds containing a six-member aliphatic saturated heterocycle made up of three oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrioxanes
Sub ClassNot Available
Direct ParentTrioxanes
Alternative Parents
Substituents
  • 1,3,5-trioxane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility779 g/LALOGPS
logP-0.95ALOGPS
logP0.19ChemAxon
logS0.94ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.56 m³·mol⁻¹ChemAxon
Polarizability7.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 IDHMDB0244188
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,3,5-Trioxane
Chemspider ID7790
ChEBI ID38043
PubChem Compound ID8081
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References