5-Hydroxyisophthalic acid
CNP0210028.0 · C8H6O5 · View on COCONUT ↗
Identifiers
| Name | 5-Hydroxyisophthalic acid |
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| IUPAC Name | 5-hydroxybenzene-1,3-dicarboxylic acid |
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| COCONUT ID | CNP0210028.0 |
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| CAS | 618-83-7 |
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| InChIKey | QNVNLUSHGRBCLO-UHFFFAOYSA-N |
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| InChI | InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13) |
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| SMILES | O=C(O)C1=CC(O)=CC(C(=O)O)=C1 |
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Properties
| Molecular Formula | C8H6O5 |
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| Molecular Weight | 182.13 |
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| Exact Mass | 182.02152 |
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| Log P (ALogP) | 0.79 |
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| TPSA | 94.83 |
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| H-Bond Donors / Acceptors | 3 / 3 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.63 |
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| NP-likeness | 0.41 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Phenolic acids (C6-C1) |
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| NP Class | Simple phenolic acids |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Benzoic acids and derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
