Indene
PubChem CID: 7219
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| Compound Synonyms | INDENE, 1H-Indene, 95-13-6, Indonaphthene, Inden, HSDB 5286, NSC 9270, EINECS 202-393-6, 67H8Y6LB8A, DTXSID8042052, CHEBI:41921, INDENE [HSDB], NSC-9270, INDENE [MI], MFCD00003777, CHEMBL192812, 9003-64-9, DTXCID6022052, Indene 10 microg/mL in Methanol, Indenyl radical, UNII-67H8Y6LB8A, 1HIndene, INDONAPHTHALENE, indene, (1H-indene), Indene, 98%, Indene (ACGIH:OSHA), Indene, >=99%, Indene, analytical standard, WLN: L56 BHJ, CHEBI:37910, NSC9270, NSC62567, Tox21_301215, BDBM50167941, NSC-62567, STL268869, AKOS000269048, AKOS025243274, CAS-95-13-6, NCGC00255989-01, 71551-80-9, BS-22312, CS-0015092, CS-0198083, I0016, I0354, NS00001084, EN300-19944, D72500, Q421008, Q27115417, F0001-2266, Z104476162, Indene, contains 50-100 ppm tert-butylcatechol as stabilizer, technical grade, >=90%, 202-393-6 |
|---|---|
| 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 | C1CCC2CCCC2C1 |
| Deep Smiles | cccccc6)C=CC5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Indenes and isoindenes |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 124.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00720 |
| Iupac Name | 1H-indene |
| Prediction Hob | 1.0 |
| Class | Indenes and isoindenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBYIRNPNPLQARY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.157 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.698 |
| Synonyms | Inden, Indonaphthene, 1h- indene, 1h-indene, 1h-indenec |
| Esol Class | Soluble |
| Functional Groups | cC=CC |
| Compound Name | Indene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.063 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 116.16 |
| 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 | -2.893143933333333 |
| Inchi | InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 |
| Smiles | C1C=CC2=CC=CC=C21 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indenes and isoindenes |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643875 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643792 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643792 - 4. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840 - 7. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all