7-Ethoxycoumarin
| PubChem CID | 35703 |
| Molecular Formula | C11H10O3 |
| Structure |
|
| Synonyms |
7-ETHOXYCOUMARIN
31005-02-4 7-ethoxy-2H-chromen-2-one 7-ethoxychromen-2-one 2H-1-Benzopyran-2-one, 7-ethoxy- Ethylumbelliferone 7-ethoxy-2H-1-benzopyran-2-one Coumarin, 7-ethoxy- C8K66XCQ6L CHEMBL191528 CHEBI:28184 MFCD00006877 7-Ethoxy-1-benzopyran-2-one 7-Ethoxycoumarine 7-ethoxy coumarin O-2-Amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)]-2-deoxy-D-streptamine Sulfate EINECS 250-429-4 UNII-C8K66XCQ6L 7-Ethoxycoumarin, 99.5% SCHEMBL119072 DTXSID30184983 HMS1722P19 BDBM50303500 STK371316 AKOS001042905 PS-3457 SY050117 1ST164100 DB-047948 HY-133091 CS-0110669 E0538 NS00029010 D81908 E-5002 A820688 Q27103553 Z54853033 |
Computed Descriptors
| IUPAC Name | 7-ethoxychromen-2-one |
| SMILES | CCOC1=CC2=C(C=C1)C=CC(=O)O2 |
| Canonical SMILES | CCOC1=CC2=C(C=C1)C=CC(=O)O2 |
| InChI | InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3 |
| InChIKey | LIFAQMGORKPVDH-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 190.19 g/mol |
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 190.063 |
| Monoisotopic Mass | 190.063 |
| Topological Polar Surface Area | 35.5 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 247 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
13 pairs of Verified P450 and 7-Ethoxycoumarin
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Helicoverpa armigera | CYP15C1 | X | |
| Helicoverpa armigera | CYP18A1 | X | |
| Helicoverpa armigera | CYP303A1 | X | |
| Helicoverpa armigera | CYP304F1 | X | |
| Helicoverpa armigera | CYP306A1 | X | |
| Helicoverpa armigera | CYP315A1 | X | |
| Helicoverpa armigera | CYP333B3 | X | |
| Helicoverpa armigera | CYP6B6 | E | |
| Helicoverpa armigera | CYP6B7 | Y | |
| Laodelphax striatellus | CYP301B1 | D,X | |
| Laodelphax striatellus | CYP4FB1 | D,X | |
| Locusta migratoria | CYP6FD1 | X | |
| Lucilia cuprina | CYP6G3 | E |