1,3-Benzodioxole (CHEM011470)

Record Information
Version1.0
Creation Date2016-05-19 03:39:17 UTC
Update Date2026-08-24 06:06:05 UTC
Accession NumberCHEM011470
Identification
Common Name1,3-Benzodioxole
ClassSmall Molecule
Description
A benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-(Methylenedioxy)benzeneChEBI
1,2-MethylenedioxybenzeneChEBI
1,3-DioxaindanChEBI
2H-1,3-BenzodioxoleChEBI
3,4-MethylenedioxybenzeneChEBI
MethylenedioxybenzeneHMDB
Methylene dioxybenzeneHMDB
Chemical FormulaC7H6O2
Average Molecular Mass122.123 g/mol
Monoisotopic Mass122.037 g/mol
CAS Registry Number274-09-9
IUPAC Name2H-1,3-benzodioxole
Traditional Namebenzodioxole
SMILESC1OC2=CC=CC=C2O1
InChI IdentifierInChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChI KeyFTNJQNQLEGKTGD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Benzenoid
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility40.2 g/LALOGPS
logP1.71ALOGPS
logP1.6ChemAxon
logS-0.48ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.82 m³·mol⁻¹ChemAxon
Polarizability12.02 ųChemAxon
Number of Rings2ChemAxon
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 IDHMDB0244156
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00054495
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,3-benzodioxole
Chemspider ID13881169
ChEBI ID38732
PubChem Compound ID9229
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=4671997
2. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.