2,3,5-Trihydroxybenzoic acid
PubChem CID: 134974
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| Compound Synonyms | 2,3,5-Trihydroxybenzoic acid, 33580-60-8, Benzoic acid, 2,3,5-trihydroxy-, HBU4X4VLX4, DTXSID60955204, UNII-HBU4X4VLX4, SCHEMBL907550, CHEMBL3544545, DTXCID801383205, 2,3,5-tris(oxidanyl)benzoic acid, A822320 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OcccO)ccc6)C=O)O)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5-trihydroxybenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JOELYYRJYYLNRR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,3,5-trihydroxy benzoic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | 2,3,5-Trihydroxybenzoic acid |
| Exact Mass | 170.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.022 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 170.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H6O5/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,8-10H,(H,11,12) |
| Smiles | C1=C(C=C(C(=C1C(=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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