2,3-Dimethylphenol

Details

• Internal ID: 56b25979-500c-4449-b363-dd8d5ede6406
• Taxonomy: Benzenoids > Phenols > Cresols > Ortho cresols
• IUPAC Name: 2,3-dimethylphenol
• SMILES (Canonical): CC1=C(C(=CC=C1)O)C
• SMILES (Isomeric): CC1=C(C(=CC=C1)O)C
• InChI: InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
• InChI Key: QWBBPBRQALCEIZ-UHFFFAOYSA-N
• Popularity: 925 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: 2.60

Synonyms

• 526-75-0
• 2,3-Xylenol
• Dimethylphenol
• 1-Hydroxy-2,3-dimethylbenzene
• 1300-71-6
• Phenol, 2,3-dimethyl-
• o-Xylenol
• Vic-o-Xylenol
• o-3-Xylenol
• Phenol, dimethyl-
• Xyellenol 100
• 3-Hydroxyl-o-xylene
• 2,3-Dimethyl phenol
• NSC 62011
• HSDB 5676
• Benzene, 1,2-dimethyl-3-hydroxy-
• EINECS 208-395-3
• BRN 1906267
• UNII-RLF9YS3586
• CCRIS 8897
• RLF9YS3586
• CHEMBL1490403
• DTXSID6025143
• MFCD00002227
• NSC-62011
• 4-06-00-03096 (Beilstein Handbook Reference)
• DTXCID105143
• CAS-526-75-0
• 3-Hydroxy-O-xylene
• 2,3 - xylenol
• 1,2,3-Xylenol
• Fenol, 2,3-dimetil-
• SCHEMBL3498
• 2,3-Dimethylphenol, 99%
• MLS002415685
• UN 2261 (Salt/Mix)
• WLN: QR B1 C1
• DIMETHYLPHENOL, 2,3-
• 1,2-Dimethyl-3-hydroxybenzene
• Ethyl2-Chloro-6-Hydroxybenzoate
• HMS2267B21
• XYLENOL 2,3-DIMETHYLPHENOL
• 2,3-DIMETHYLPHENOL [HSDB]
• NSC62011
• STR02184
• Tox21_201831
• Tox21_303513
• BDBM50548722
• LS-179
• STL194290
• AKOS000120730
• 2,3-Dimethylphenol, analytical standard
• NCGC00090804-01
• NCGC00090804-02
• NCGC00257319-01
• NCGC00259380-01
• XYLENOL 2,3-DIMETHYLPHENOL [MI]
• AC-10665
• SMR000112054
• METACRESOL IMPURITY I [EP IMPURITY]
• D0773
• FT-0609719
• FT-0656660
• EN300-18054
• A829199
• W-105805
• 2,3-Dimethylphenol, PESTANAL(R), analytical standard
• Q26841194
• Z57127552
• F0001-1358
• InChI=1/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H

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
CHEMBL3797	Q13315	Serine-protein kinase ATM	6309.6 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.10%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	86.23%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.08%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.51%	99.15%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.27%	90.93%

Plants that contains it

• Angelica sinensis
• Atractylodes macrocephala
• Ficus carica

Cross-Links

• PubChem: 10687
• NPASS: NPC245187
• ChEMBL: CHEMBL1490403