1-(4-Hydroxyphenyl)ethane-1,2-diol
PubChem CID: 3081980
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| Compound Synonyms | 1-(4-hydroxyphenyl)ethane-1,2-diol, 2380-75-8, 4-Hydroxyphenethylene glycol, 1,2-Ethanediol, 1-(4-hydroxyphenyl)-, DTXSID10946602, 4-Hydroxyphenylglycol, para-Hydroxyphenethyleneglycol, 4-Hydroxystyrene 7,8-glycol, 4-hydroxyphenylethylene glycol, SCHEMBL950885, CHEBI:125383, VYRWCSXMABWFDW-UHFFFAOYSA-N, DTXCID601374882, 2-hydroxy-2-(4-hydroxyphenyl)ethanol, CS-0127729, EN300-1695864, BRD-A26347577-001-01-3, Q27215818 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCcccccc6))O)))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxyphenyl)ethane-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VYRWCSXMABWFDW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-(4-hydroxy-phenyl)-ethane-1,2-diol |
| Esol Class | Very soluble |
| Functional Groups | CO, cO |
| Compound Name | 1-(4-Hydroxyphenyl)ethane-1,2-diol |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2 |
| Smiles | C1=CC(=CC=C1C(CO)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279