Dibenzofuran
PubChem CID: 568
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| Compound Synonyms | dibenzofuran, Dibenzo[b,d]furan, 132-64-9, diphenylene oxide, 2,2'-Biphenylene oxide, 2,2'-Biphenylylene oxide, Dibenzo(b,d)furan, Dibenzofurans, Dibenzol(b,d)furan, dibenzofurane, (1,1'-Biphenyl)-2,2'-diyl oxide, [1,1'-Biphenyl]-2,2'-diyl oxide, CCRIS 1436, HSDB 2163, NSC 1245, EINECS 205-071-3, UNII-8U54U639VI, DTXSID2021993, CHEBI:28145, AI3-00039, 8U54U639VI, NSC-1245, DIBENZOFURAN [MI], DIBENZOFURAN [HSDB], DTXCID801993, CAS-132-64-9, dibenzo[bd]furan, MFCD00004968, Dibenzofuran, 98%, [1,2'-diyl oxide, 2,2'Biphenylene oxide, 2,2'Biphenylylene oxide, bmse000548, SCHEMBL8207, CHEMBL277497, Dibenzofuran, analytical standard, NSC1245, (1,1'Biphenyl)2,2'diyl oxide, DIBENZO (b,d) FURAN (purity), Tox21_202116, Tox21_300052, BDBM50408362, STL185574, AKOS000120971, CS-W017802, FD05767, HY-W017086, PS-5378, NCGC00164102-01, NCGC00164102-02, NCGC00164102-03, NCGC00254221-01, NCGC00259665-01, AC-19766, Dibenzofuran D8 10 mug/mL in Cyclohexane, DB-042123, D0147, NS00010742, EN300-18022, C07729, Q419513, doi:10.14272/TXCDCPKCNAJMEE-UHFFFAOYSA-N.1, Z57127512, Dibenzo[b,d]furan, BCR(R) certified Reference Material, 8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene, 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene, 1IT, 205-071-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | cccccc6)occ5cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1CCCCC12 |
| Classyfire Subclass | Dibenzofurans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P35869, P10828, Q16236 |
| Iupac Name | dibenzofuran |
| Prediction Hob | 0.0 |
| Class | Benzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT155 |
| Xlogp | 4.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Dibenzofurans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)oc1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXCDCPKCNAJMEE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -5.054 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.579 |
| Synonyms | DBF, Diphenylene oxide, dibenzofuran |
| Esol Class | Moderately soluble |
| Functional Groups | coc |
| Compound Name | Dibenzofuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.19 |
| 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 | -4.218409 |
| Inchi | InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H |
| Smiles | C1=CC=C2C(=C1)C3=CC=CC=C3O2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dibenzofurans |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Coccinea (Plant) Rel Props:Reference:ISBN:9788172363093