2,4-Dimethylphenol

Details

• Internal ID: 4f38014d-197e-4d5f-8531-5e7e88a2d163
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols
• IUPAC Name: 2,4-dimethylphenol
• SMILES (Canonical): CC1=CC(=C(C=C1)O)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)O)C
• InChI: InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
• InChI Key: KUFFULVDNCHOFZ-UHFFFAOYSA-N
• Popularity: 1,307 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O
• Molecular Weight: 122.16 g/mol
• Exact Mass: 122.073164938 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.30

Synonyms

• 105-67-9
• 2,4-Xylenol
• m-Xylenol
• Phenol, 2,4-dimethyl-
• 4,6-Dimethylphenol
• 1-Hydroxy-2,4-dimethylbenzene
• 4-Hydroxy-1,3-dimethylbenzene
• RCRA waste number U101
• 2,4-Dimethyl phenol
• Caswell No. 907A
• Lysol Brand disinfectant
• NSC 3829
• Bulk Lysol Brand Disinfectant
• CCRIS 721
• 2,4-Dimethyl-phenol
• HSDB 4253
• 2,4-DMP
• Gable-Tite Dark Creosote (Creola)
• Benzene, 2,4-dimethyl-1-hydroxy-
• Gable-Tite Light Creosote (Creola)
• EINECS 203-321-6
• RCRA waste no. U101
• EPA Pesticide Chemical Code 086804
• BRN 0636244
• AI3-17612
• DTXSID2021864
• UNII-5OD803C081
• CHEBI:34241
• NSC-3829
• MFCD00002233
• 5OD803C081
• EC 203-321-6
• 4-06-00-03126 (Beilstein Handbook Reference)
• DTXCID101864
• CAS-105-67-9
• 2,4dimethylphenol
• 2,4-dimethylphenyl
• 2.4-dimethylphenol
• 4-Hydroxy-m-xylene
• 2,4 - xylenol
• Fenol, 2,4-dimetil-
• SCHEMBL92167
• 2,4-Dimethylphenol, 98%
• MLS002152861
• BIDD:ER0275
• CHEMBL29878
• WLN: QR B1 D1
• DIMETHYLPHENOL, 2,4-
• 1,3-Dimethyl-4-hydroxybenzene
• 2,4-Xylenol, >=98%
• NSC3829
• 2,4-Dimethylphenol 2,4-Xylenol
• HMS3039J10
• XYLENOL 2,4-DIMETHYLPHENOL
• 2,4-DIMETHYLPHENOL [HSDB]
• Tox21_201787
• Tox21_300051
• BBL011443
• LS-391
• STL146554
• AKOS000121556
• AM62796
• 2,4-Dimethylphenol, analytical standard
• NCGC00091611-01
• NCGC00091611-02
• NCGC00091611-03
• NCGC00091611-04
• NCGC00091611-05
• NCGC00253938-01
• NCGC00259336-01
• XYLENOL 2,4-DIMETHYLPHENOL [MI]
• Dimethylphenol, 2,4-; (2,4-Xylenol)
• PS-11923
• SMR001224485
• METACRESOL IMPURITY F [EP IMPURITY]
• D0774
• FT-0610239
• EN300-21109
• 2,4-Dimethylphenol 100 microg/mL in Methanol
• Q2437536
• W-108780
• 2,4-Dimethylphenol, PESTANAL(R), analytical standard
• F0001-0111
• Z104492084
• N0D

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	50.1 nM; 50.1 nM	Potency; Potency	via CMAUP; via Super-PRED
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	25118.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.24%	91.11%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	92.05%	95.70%
CHEMBL1951	P21397	Monoamine oxidase A	90.21%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.70%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.65%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.42%	93.65%
CHEMBL4208	P20618	Proteasome component C5	81.99%	90.00%

Plants that contains it

• Trichosanthes kirilowii

Cross-Links

• PubChem: 7771
• NPASS: NPC204210
• ChEMBL: CHEMBL29878