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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:22 UTC
Update Date2021-10-13 06:18:15 UTC
HMDB IDHMDB0031770
Secondary Accession Numbers
  • HMDB31770
Metabolite Identification
Common NameCarbofuran
DescriptionCarbofuran, also known as furadan or NEX, 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. Based on a literature review a significant number of articles have been published on Carbofuran.
Structure
Data?1563862168
Synonyms
ValueSource
2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamateChEBI
2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamateChEBI
FuradanChEBI
2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamic acidGenerator
2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamic acidGenerator
2, 3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamateHMDB
2, 3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamateHMDB
2,2-Dimethyl-2,2-dihydrobenzofuranyl-7 N-methylcarbamateHMDB
2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamateHMDB
2,2-Dimethyl-2,3-dihydrobenzoduranyl-7-N-methylcarbamateHMDB
2,2-Dimethyl-7-coumaranyl N-methylcarbamateHMDB
2,3-Dihydro-2,2-dimethyl-7-benzofuranol methylcarbamateHMDB
2,3-Dihydro-2,2-dimethyl-7-benzofuranol N-methylcarbamateHMDB
2,3-Dihydro-2,2-dimethyl-7-benzofuranol, methylcarbamATEHMDB
2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamateHMDB
2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate, 9ciHMDB
2,3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamateHMDB
7-Benzofurano, 2,3-dihydro-2,2-dimethyl, methylcarbamateHMDB
7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamateHMDB
Bay 70143HMDB
BrifurHMDB
CarbodanHMDB
Carbofuran (pesticide/fertilizer mixture)HMDB
Carbofuran mixtureHMDB
CarbofuraneHMDB
ChinufurHMDB
CrisfuranHMDB
CuraterrHMDB
FMC 10242HMDB
FuracarbHMDB
Furadan 3gHMDB
Furadan 4FHMDB
Furadan 75 WPHMDB
Furadan gHMDB
FuradaneHMDB
FurodanHMDB
KarbofuranuHMDB
KenofuranHMDB
NEXHMDB
Niagaral 242HMDB
PillarfuranHMDB
RampartHMDB
Sipcam uk carbosip 5gHMDB
Tripart nexHMDB
YaltoxHMDB
Bayer 70143HMDB
70143, BayerHMDB
Chemical FormulaC12H15NO3
Average Molecular Weight221.2524
Monoisotopic Molecular Weight221.105193351
IUPAC Name1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
Traditional Namefuradan 4F
CAS Registry Number1563-66-2
SMILES
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2
InChI Identifier
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
InChI KeyDUEPRVBVGDRKAG-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Carboximidic acid derivative
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Imine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point150 - 152 °CNot Available
Boiling Point313.30 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.32 mg/mL at 25 °CNot Available
LogP2.32Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP10(2.78) g/LALOGPS
logP10(2.62) g/LChemAxon
logS10(-3.1) g/LALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)2.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.12 m³·mol⁻¹ChemAxon
Polarizability23.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.18231661259
DarkChem[M-H]-150.17131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CarbofuranCN=C(O)OC1=CC=CC2=C1OC(C)(C)C22462.7Standard polar33892256
CarbofuranCN=C(O)OC1=CC=CC2=C1OC(C)(C)C21728.6Standard non polar33892256
CarbofuranCN=C(O)OC1=CC=CC2=C1OC(C)(C)C21763.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbofuran,1TMS,isomer #1CN=C(OC1=CC=CC2=C1OC(C)(C)C2)O[Si](C)(C)C1693.7Semi standard non polar33892256
Carbofuran,1TBDMS,isomer #1CN=C(OC1=CC=CC2=C1OC(C)(C)C2)O[Si](C)(C)C(C)(C)C1922.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-18e09d501d9575f88e4e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbofuran GC-MS (1 TMS) - 70eV, Positivesplash10-000i-9520000000-e9e198ba719d3f5dc5632017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03dj-4900000000-3a22bac014009deaedf12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran LC-ESI-QFT , positive-QTOFsplash10-014i-0910000000-2fbd40352781317815d92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran LC-ESI-QFT , positive-QTOFsplash10-014i-0900000000-59bdc6f8164dc530582d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran LC-ESI-QFT , positive-QTOFsplash10-00di-0900000000-fb307ce637826c8f8ed12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran LC-ESI-QFT , positive-QTOFsplash10-00di-0900000000-6d70f3e6615ca3686a4e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran LC-ESI-QFT , positive-QTOFsplash10-00di-1900000000-5cd3bdfd63ba918127792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran LC-ESI-QFT , positive-QTOFsplash10-00di-3900000000-836e257234a48d1bc2722017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 60V, Negative-QTOFsplash10-0a59-8900000000-e99bd7ae3048b468c23c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 75V, Positive-QTOFsplash10-00di-1900000000-1acb80f84e36fe7b149f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 90V, Positive-QTOFsplash10-00di-3900000000-993600c646f3ecc6c6432021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 45V, Negative-QTOFsplash10-053r-9600000000-ffaac10216c3e978e7202021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 60V, Positive-QTOFsplash10-00di-0900000000-82d243e5f4ef1e57e1c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 45V, Positive-QTOFsplash10-00di-0900000000-e09faae86eec0ada8a582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 15V, Negative-QTOFsplash10-001i-9220000000-215a7d34050ab86098542021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 30V, Positive-QTOFsplash10-014i-0900000000-ee37c4736032ce3f85b52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 15V, Positive-QTOFsplash10-014i-0910000000-dca45cb0650cddbf02142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 30V, Negative-QTOFsplash10-001i-9300000000-7f4d7dd8103e89572bd12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 90V, Positive-QTOFsplash10-00di-8900000000-406c420c0a6271199e352021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 75V, Positive-QTOFsplash10-00di-4900000000-6920a76171115fc9a01c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Carbofuran 30V, Positive-QTOFsplash10-014i-0900000000-5ffd383910826520b4692021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbofuran 10V, Negative-QTOFsplash10-0ab9-9450000000-041464b0cff1914c2a372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbofuran 20V, Negative-QTOFsplash10-0bt9-7920000000-d29a536c8b5558db559f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbofuran 40V, Negative-QTOFsplash10-052b-5900000000-d628afbe5626eb5f362b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbofuran 10V, Positive-QTOFsplash10-01b9-5960000000-5285d2526b8167ac57cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbofuran 20V, Positive-QTOFsplash10-0600-3900000000-024fea1de94271528a382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbofuran 40V, Positive-QTOFsplash10-05fr-7900000000-c27e125887753684946f2017-09-01Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008443
KNApSAcK IDNot Available
Chemspider ID2468
KEGG Compound IDC14291
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbofuran
METLIN IDNot Available
PubChem Compound2566
PDB IDNot Available
ChEBI ID34611
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1333171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kamboj A, Kiran R, Sandhir R: Carbofuran-induced neurochemical and neurobehavioral alterations in rats: attenuation by N-acetylcysteine. Exp Brain Res. 2006 Apr;170(4):567-75. Epub 2005 Nov 24. [PubMed:16307259 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .