I75
1-(4-hydroxy-3-methoxyphenyl)ethanone
| Created: | 2011-08-09 |
| Last modified: | 2012-08-24 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 22 |
| Chiral Atom Count | 0 |
| Bond Count | 22 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | 1-(4-hydroxy-3-methoxyphenyl)ethanone |
| Systematic Name (OpenEye OEToolkits) | 1-(3-methoxy-4-oxidanyl-phenyl)ethanone |
| Formula | C9 H10 O3 |
| Molecular Weight | 166.174 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cc(OC)c(O)cc1)C |
| SMILES | CACTVS | 3.370 | COc1cc(ccc1O)C(C)=O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(=O)c1ccc(c(c1)OC)O |
| Canonical SMILES | CACTVS | 3.370 | COc1cc(ccc1O)C(C)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | CC(=O)c1ccc(c(c1)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 |
| InChIKey | InChI | 1.03 | DFYRUELUNQRZTB-UHFFFAOYSA-N |
Drug Info: DrugBank
| DrugBank ID | DB12618 |
|---|---|
| Name | Apocynin |
| Groups | investigational |
| Description | Acetovanillone has been used in trials studying the treatment of Bronchial Asthma and Chronic Obstructive Pulmonary Disease. |
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| CAS number | 498-02-2 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 2214 |
| ChEMBL | CHEMBL346919 |
| ChEBI | CHEBI:2781 |
| CCDC/CSD | HUZLET |
| COD | 2202152 |
