| BioID | bio199554 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL228226 |
|---|
| Molecular Formula | C16H13NO7 |
|---|
| Molecular Weight | 331.28 |
|---|
| Molecular Weight (Monoisotopic) | 331.0692 |
|---|
| Type | Small molecule |
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| Max Phase | -- |
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| Target ID | Tar81 |
|---|
| Target Name | None |
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| Synonyms | 4-(Nitrooxymethyl)Phenyl 2-Acetoxybenzoate |
|---|
| Smiles | CC(=O)Oc1ccccc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1 |
|---|
| Inchi | InChI=1S/C16H13NO7/c1-11(18)23-15-5-3-2-4-14(15)16(19)24-13-8-6-12(7-9-13)10-22-17(20)21/h2-9H,10H2,1H3 |
|---|
| Inchi Key | CTHNKWFUDCMLIQ-UHFFFAOYSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 16.0 |
|---|
| Bioactivities | 35.0 |
|---|
| Np Likeness Score | -0.51 |
|---|
| Records Key | ['1', 'NCX-4040', 'p-NO-ASA', 'NO-Aspirin', 'Figure 1,10'] |
|---|
| Records Name | ['2-acetoxy-benzoic acid 4-nitrooxymethyl-phenyl ester', '4-(nitrooxymethyl)phenyl-2-acetoxybenzoate', '4-(nitrooxymethyl)phenyl 2-acetoxybenzoate', '4-(nitrooxymethyl)phenyl 2-acetoxybenzoate', '4-(nitrooxymethyl)phenyl 2-acetoxybenzoate'] |
|---|
| Withdrawn Flag | False |
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| Orphan | -1 |
|---|
