Azulene
PubChem CID: 9231
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| Compound Synonyms | azulene, 275-51-4, Cyclopentacycloheptene, Azunamic, Bicyclo[5.3.0]decapentaene, azulen, Bicyclo(5.3.0)decapentaene, EINECS 205-993-6, UNII-82R6M9MGLP, 82R6M9MGLP, Bicyclo(5.3.0)-1,3,5,7,9-decapentaene, MFCD00003810, NSC 89248, Azulene (JAN), Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene, CHEBI:31249, AZULENE [JAN], AZULENE [MI], AZULENE [MART.], NSC-89248, AZULENE [WHO-DD], Azusalen [as sodium sulfonate], DTXSID2059770, AZULENE (MART.), Bicyclo(0.3.5)deca-1,3,5,7,9-pentaene, Azusalen (as sodium sulfonate), BICYCLO-(0.3.5)-DECA-1,3,5,7,9-PENTAENE, BICYCLO-(5.3.0)-DECA-2,4,6,8,10-PENTAENE, Azulekeep, Azulene (Standard), Azulene, 99%, AZULENE [INCI], Azulene, analytical standard, CHEMBL3272628, DTXCID7037686, HY-B0055R, HY-B0055, NSC89248, AKOS015840881, FC66428, CS-15638, Bicyclo[5.3.0]-1,5,7,9-decapentaene, DB-047243, A0634, CS-0006517, NS00013373, Azulene, standard for GC, >=99.0% (GC), bicyclo[5.3.0]deca-2,4,6,8,10-pentaene, C13408, D09768, A819116, Q144362, SR-01000944574, SR-01000944574-1, 205-993-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Deep Smiles | cccc-ccc7))ccc5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Azulene, also known as cyclopentacycloheptene or azulekeep, is a member of the class of compounds known as azulenes. Azulenes are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. Azulene can be found in a number of food items such as anise, roman camomile, peppermint, and german camomile, which makes azulene a potential biomarker for the consumption of these food products. Azulene is a non-carcinogenic (not listed by IARC) potentially toxic compound. Azulene is an organic compound and an isomer of naphthalene. Whereas naphthalene is colourless, azulene is dark blue. Two terpenoids, vetivazulene (4,8-dimethyl-2-isopropylazulene) and guaiazulene (1,4-dimethyl-7-isopropylazulene), that feature the azulene skeleton are found in nature as constituents of pigments in mushrooms, guaiac wood oil, and some marine invertebrates . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB). |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Olefins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | azulene |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.2 |
| Superclass | Hydrocarbons |
| Subclass | Olefins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8 |
| Scaffold Graph Node Bond Level | c1ccc2cccc-2cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUFNKYGDVFVPHO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -4.131 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.322 |
| Synonyms | Azotesin, Azulekeep, Azulen, AZULENE, M.P. 99 C, Azunamic, Azusalen [as sodium sulfonate], Bicyclo(0.3.5)deca-1,3,5,7,9-pentaene, Bicyclo(5.3.0)-1,3,5,7,9-decapentaene, BICYCLO(5.3.0)-DECA-2,4,6,8,10-PENTAENE, Bicyclo(5.3.0)decapentaene, Bicyclo[5.3.0]-1,3,5,7,9-decapentaene, Bicyclo[5.3.0]decapentaene, Cyclopentacycloheptene, azulen, azulene |
| Esol Class | Soluble |
| Compound Name | Azulene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.063 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 128.169 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3906788 |
| Inchi | InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H |
| Smiles | C1=CC=C2C=CC=C2C=C1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Azulenes |
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