2,4-Dimethylphenol
PubChem CID: 7771
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| Compound Synonyms | 2,4-DIMETHYLPHENOL, 105-67-9, 2,4-Xylenol, m-Xylenol, Gallex, Phenol, 2,4-dimethyl-, 4,6-Dimethylphenol, 1-Hydroxy-2,4-dimethylbenzene, RCRA waste number U101, Caswell No. 907A, Lysol Brand disinfectant, 4-Hydroxy-1,3-dimethylbenzene, NSC 3829, 2,4-Dimethyl phenol, Bulk Lysol Brand Disinfectant, CCRIS 721, HSDB 4253, Gable-Tite Dark Creosote (Creola), Benzene, 2,4-dimethyl-1-hydroxy-, Gable-Tite Light Creosote (Creola), EINECS 203-321-6, EPA Pesticide Chemical Code 086804, BRN 0636244, DTXSID2021864, UNII-5OD803C081, 2,4-Dimethyl-phenol, CHEBI:34241, AI3-17612, NSC-3829, MFCD00002233, 5OD803C081, 2,4-Dimethylphenol-d10, DIMETHYLPHENOL, 2,4-, DTXCID101864, EC 203-321-6, XYLENOL 2,4-DIMETHYLPHENOL, 2,4-DIMETHYLPHENOL [HSDB], 4-06-00-03126 (Beilstein Handbook Reference), (R)-Lysine, , XYLENOL 2,4-DIMETHYLPHENOL [MI], METACRESOL IMPURITY F [EP IMPURITY], CAS-105-67-9, METACRESOL IMPURITY F (EP IMPURITY), 2,4-DMP, RCRA waste no. U101, mXylenol, asym-m-xylenol, As-m-xylenol, 2,4dimethylphenol, 2,4xylenol, 4,6Dimethylphenol, 2-methyl-p-cresol, 2.4-dimethylphenol, 4-Hydroxy-m-xylene, Caswell No 907A, Phenol, 2,4dimethyl, M-4-XYLENOL, 1Hydroxy2,4dimethylbenzene, 4Hydroxy1,3dimethylbenzene, 2,4-Dimethylphenol Standard, SCHEMBL92167, 2,4-Dimethylphenol, 98%, MLS002152861, Benzene, 2,4dimethyl1hydroxy, BIDD:ER0275, CHEMBL29878, WLN: QR B1 D1, 1,3-Dimethyl-4-hydroxybenzene, 1-Hydroxy-2.4-dimethylbenzene, 2,4-Xylenol, >=98%, NSC3829, 2,4-Dimethylphenol 2,4-Xylenol, GableTite Dark Creosote (Creola), GableTite Light Creosote (Creola), HMS3039J10, MSK20388, Tox21_201787, Tox21_300051, BBL011443, STL146554, AKOS000121556, 2,4-Dimethylphenol, analytical standard, NCGC00091611-01, NCGC00091611-02, NCGC00091611-03, NCGC00091611-04, NCGC00091611-05, NCGC00253938-01, NCGC00259336-01, 1ST20388, PS-11923, SMR001224485, MSK20388-1000, DB-010714, D0774, NS00010821, EN300-21109, 2,4-Dimethylphenol 100 microg/mL in Methanol, 1ST20388-1000, Q2437536, 2,4-Dimethylphenol Solution in Methanol, 1000?g/mL, 2,4-Dimethylphenol Solution in Methanol, 1000mug/mL, 2,4-Dimethylphenol, PESTANAL(R), analytical standard, F0001-0111, Z104492084, N0D |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Ccccccc6)C))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.6 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, P15917, P04637, P19793, P04150, P10828, P37231, Q03181, P11473, Q16236, O75496, O94782 |
| Iupac Name | 2,4-dimethylphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT50, NPT539 |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Subclass | Xylenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUFFULVDNCHOFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.526 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.399 |
| Synonyms | 2,4-Xylenol, 1-Hydroxy-2,4-dimethylbenzene, 2,4-Dimethylphenol titanium (+4), 2,4-Dimethylphenol potassium, 2,4-Dimethylphenol sodium, 2,4-DMP, 2,4-dimethylphenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 2,4-Dimethylphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.539768733333333 |
| Inchi | InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 |
| Smiles | CC1=CC(=C(C=C1)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Xylenols |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 2. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655 - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all