Record Information
Version1.0
Creation date2010-04-08 22:09:17 UTC
Update date2018-05-28 22:24:44 UTC
Primary IDFDB010745
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxy-carbofuran
Description3-Hydroxy-carbofuran, also known as carbofuran 3-OH or carbofuran-3-hydroxy, belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. 3-Hydroxy-carbofuran is a moderately basic compound (based on its pKa). 3-Hydroxy-carbofuran is a potentially toxic compound.
CAS Number16655-82-6
Structure
Thumb
Synonyms
SynonymSource
2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(methylcarbamate)HMDB
3-HydroxycarbofuranHMDB
Carbofuran 3-OHHMDB
Carbofuran, 3-hydroxyHMDB
Carbofuran-3-hydroxyHMDB
1-[(3-Hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidateGenerator
3-hydroxycarbofuranbiospider
Carbofuran 3-ohbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP1.65ALOGPS
logP1.7ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability24.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H15NO4
IUPAC name1-[(3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
InChI IdentifierInChI=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
Isomeric SMILESCN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O
Average Molecular Weight237.2518
Monoisotopic Molecular Weight237.100107973
Classification
Description Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Alkyl aryl ether
  • Benzenoid
  • Carbamic acid ester
  • Secondary alcohol
  • Carbonic acid derivative
  • Oxacycle
  • Ether
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.75%; H 6.37%; N 5.90%; O 26.97%DFC
Melting PointMp 138-140°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-ed0a95752e4bcc2a2ba1Spectrum
Predicted GC-MS3-Hydroxy-carbofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fb9-2900000000-bccfd3c2b7dd6bc7cd60Spectrum
Predicted GC-MS3-Hydroxy-carbofuran, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009i-9253000000-4954c89752fc46a788d7Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-6960000000-a1909e66d809a25fe43dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-3910000000-b3591c0a88cb24c91ca2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9600000000-66a6333a6c9d97fbe5a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9360000000-55c7f9f76f92b81bf467Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9640000000-ac9828994865dfb50417Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-bd5c18e219b49ae7e689Spectrum
NMR
TypeDescriptionView
ChemSpider ID26024
ChEMBL IDCHEMBL1867082
KEGG Compound IDNot Available
Pubchem Compound ID27975
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32775
CRC / DFC (Dictionary of Food Compounds) IDDKX44-X:FOJ50-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference