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Benzofuran

PubChem CID: 9223

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Compound Synonyms BENZOFURAN, 2,3-Benzofuran, 271-89-6, Coumarone, 1-Benzofuran, Benzo[b]furan, Cumarone, Benzofurfuran, Coumaron, Benzo(b)furan, 1-Oxindene, 1-Oxidene, Benzofuran (IUPAC), NCI-C56166, CCRIS 2384, benzo[b]furane, HSDB 4173, NSC 1255, EINECS 205-982-6, BRN 0107704, DTXSID6020141, UNII-LK6946W774, CHEBI:35260, AI3-17613, BENZOFURAN [MI], NSC-1255, BENZOFURAN [HSDB], BENZOFURAN [IARC], MFCD00005847, LK6946W774, Benzofuran (1mg/mL In Dichloromethane), DTXCID20141, CHEMBL363614, 5-17-02-00003 (Beilstein Handbook Reference), NCGC00091088-05, BENZOFURAN (IARC), Cumaron, bezofuran, 1Oxindene, 1Oxidene, 1-Oxaindene, 2,3Benzofuran, 1-Benzofuran #, 2,3-Benzofuran, 99%, SCHEMBL5564, WLN: T56 BOJ, MLS002454357, CHEBI:36790, NSC1255, HMS2268K20, Tox21_400054, 2,3-Benzofuran, analytical standard, BDBM50167940, AKOS000121520, CCG-266071, DB04179, PS-5764, NCGC00091088-01, NCGC00091088-02, NCGC00091088-03, NCGC00091088-04, NCGC00091088-06, AT 33852, CAS-271-89-6, SMR000112279, Coumarone, 2,3-Benzofuran, Benzo[b]furan, DB-047175, B0060, NS00019800, EN300-16607, D88596, R 7204, A818947, Q410089, Z56347207, 205-982-6
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 13.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Np Classifier Class Furocoumarins
Deep Smiles cccccc6)occ5
Heavy Atom Count 9.0
Classyfire Class Benzofurans
Description Benzofuran is a Maillard product. It is a heterocyclic compound consisting of fused benzene and furan rings. It is the parent of many related compounds with more complex structures. For example, psoralen is a benzofuran derivative that occurs in several plants. It is found in many foods, some of which are herbs and spices, tea, alcoholic beverages, and coffee and coffee products.
Scaffold Graph Node Level C1CCC2OCCC2C1
Isotope Atom Count 0.0
Molecular Complexity 101.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00720, P03372, P10828, P04150, P37231, Q96RI1, P35869, Q16236, P63092, P10275, Q03181, P04792, P19838, P05412
Iupac Name 1-benzofuran
Prediction Hob 1.0
Class Benzofurans
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.7
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C8H6O
Scaffold Graph Node Bond Level c1ccc2occc2c1
Prediction Swissadme 0.0
Inchi Key IANQTJSKSUMEQM-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -2.684
Rotatable Bond Count 0.0
State Liquid
Logd 2.802
Synonyms 1-Benzofuran, 1-Oxaindene, 1-Oxidene, 1-Oxindene, 2,3-Benzofuran, Benzo(b)furan, Benzo[b]furan, Benzofuran (iupac), Benzofurfuran, BZF, Coumaron, Coumarone, Cumaron, Cumarone, benzo(b)Furan, Benzofuran, benzofuran
Substituent Name Benzofuran, Benzenoid, Heteroaromatic compound, Furan, Oxacycle, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups coc
Compound Name Benzofuran
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 118.042
Formal Charge 0.0
Monoisotopic Mass 118.042
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 118.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.9945370000000002
Inchi InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Smiles C1=CC=C2C(=C1)C=CO2
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzofurans
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Allamanda Cathartica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526
  • 2. Outgoing r'ship FOUND_IN to/from Cascabela Thevetia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526
  • 3. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267
  • 4. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dianthus Caryophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Iris Domestica (Plant) Rel Props:Reference:ISBN:9788172362140
  • 12. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Oldenlandia Diffusa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698580
  • 14. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106
  • 15. Outgoing r'ship FOUND_IN to/from Polygala Caudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9788172363093
  • 18. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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