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Record Information
Version3.6
Creation Date2012-09-11 17:51:44 UTC
Update Date2013-02-09 00:43:35 UTC
HMDB IDHMDB32775
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxy-carbofuran
Description3-Hydroxy-carbofuran is a metabolite of Carbofuran in plants, insects and mammals.
Structure
Thumb
Synonyms
  1. 2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(methylcarbamate)
  2. 3-Hydroxycarbofuran
  3. Carbofuran 3-oh
  4. Carbofuran, 3-hydroxy
  5. Carbofuran-3-hydroxy
Chemical FormulaC12H15NO4
Average Molecular Weight237.2518
Monoisotopic Molecular Weight237.100107973
IUPAC Name3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate
Traditional IUPAC Name3-hydroxycarbofuran
CAS Registry Number16655-82-6
SMILES
CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O
InChI Identifier
InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)
InChI KeyRHSUJRQZTQNSLL-UHFFFAOYSA-N
Chemical Taxonomy
KingdomOrganic Compounds
Super ClassAromatic Heteropolycyclic Compounds
ClassBenzofurans
Sub ClassN/A
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
Substituents
  • Alkyl Aryl Ether
  • Carbamic Acid Ester (Urethane)
  • Dihydrofuran
  • Secondary Alcohol
Direct ParentBenzofurans
Ontology
StatusExpected and Not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point138 - 140 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
water solubility4.67 g/LALOGPS
logP1.21ALOGPS
logP1.13ChemAxon
logS-1.7ALOGPS
pKa (strongest acidic)13ChemAxon
pKa (strongest basic)-3.7ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area67.79ChemAxon
rotatable bond count2ChemAxon
refractivity60.8ChemAxon
polarizability24.08ChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB010745
KNApSAcK IDNot Available
Chemspider ID26024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB32775
Metagene LinkHMDB32775
METLIN IDNot Available
PubChem Compound27975
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.