4-Methoxybenzene-1,2-diol

Details

• Internal ID: 7c399fdb-b64b-4bc3-87f9-9ef6575b7b35
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-methoxybenzene-1,2-diol
• SMILES (Canonical): COC1=CC(=C(C=C1)O)O
• SMILES (Isomeric): COC1=CC(=C(C=C1)O)O
• InChI: InChI=1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
• InChI Key: JXZABYGWFNGNLB-UHFFFAOYSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₃
• Molecular Weight: 140.14 g/mol
• Exact Mass: 140.047344113 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.80

Synonyms

• 3934-97-2
• 4-METHOXYCATECHOL
• 1,2-Benzenediol, 4-methoxy-
• 4-Methoxy-1,2-benzenediol
• p-Methoxycatechol
• 3,4-dihydroxyanisole
• SCHEMBL67498
• 4-Methoxy-1,2-benzenediol #
• 1,2-dihydroxy-4-methoxybenzene
• DTXSID50192565
• CHEBI:193963
• AMY32743
• MFCD18395726
• AKOS022518929
• 4-Methoxycatechol, 3,4-Dihydroxyanisole
• PS-11849
• CS-0160866
• F18177
• EN300-1448499

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.38%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.92%	99.15%
CHEMBL4208	P20618	Proteasome component C5	92.80%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.99%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.40%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.07%	94.00%

Plants that contains it

• Sphagneticola trilobata

Cross-Links

• PubChem: 587766
• LOTUS: LTS0099698
• wikiData: Q83065236