(3,4-Dihydroxyphenyl)acetate
PubChem CID: 5460350
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| Compound Synonyms | (3,4-dihydroxyphenyl)acetate, 2-(3,4-dihydroxyphenyl)acetate, (dihydroxyphenyl)acetic acid, CHEBI:17612, Q27102477, 3,4-Dihydroxyphenylacetic acid, homoprotocatechuic acid, homoprotocatechuate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | [O-]C=O)Ccccccc6)O))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7O4- |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CFFZDZCDUFSOFZ-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,4-dihydroxyphenyl-acetate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-], cO |
| Compound Name | (3,4-Dihydroxyphenyl)acetate |
| Exact Mass | 167.034 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 167.034 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 167.14 |
| 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/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 |
| Smiles | C1=CC(=C(C=C1CC(=O)[O-])O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279