2-Methylphenol
PubChem CID: 24693
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| Compound Synonyms | Methylphenol, NSC21061, MFCD00151099, NSC-21061, 2-methylphenol, 3-methylphenol, 4-methylphenol, cresolum, o(m And p)-Cresol, 2-methylphenol, 3-methylphenol, 4-methylphenol, SCHEMBL6243247, CHEMBL1410808, QTWJRLJHJPIABL-UHFFFAOYSA-N, HY-B0969, NCI21061, CCG-36795, NCGC00013272, AKOS037515481, CS-4454, NCGC00013272-02, NCGC00096391-01, NCI60_001764, A806346, m-cresol compound with o-cresol and p-cresol (1:1:1) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | Ccccccc6O.Ccccccc6)O.Ccccccc6))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenols |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 204.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylphenol, 3-methylphenol, 4-methylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O3 |
| Inchi Key | QTWJRLJHJPIABL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | methylphenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 2-Methylphenol, 3-methylphenol, 4-methylphenol |
| Exact Mass | 324.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/3C7H8O/c1-6-2-4-7(8)5-3-6, 1-6-3-2-4-7(8)5-6, 1-6-4-2-3-5-7(6)8/h3*2-5,8H,1H3 |
| Smiles | CC1=CC=C(C=C1)O.CC1=CC(=CC=C1)O.CC1=CC=CC=C1O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788185042114