2-Propoxyphenol

Details

• Internal ID: c3c6ad9e-b0de-47b7-bfba-7bf0db5c57b1
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2-propoxyphenol
• SMILES (Canonical): CCCOC1=CC=CC=C1O
• SMILES (Isomeric): CCCOC1=CC=CC=C1O
• InChI: InChI=1S/C9H12O2/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,10H,2,7H2,1H3
• InChI Key: JFSVGKRARHIICJ-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂
• Molecular Weight: 152.19 g/mol
• Exact Mass: 152.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.20

Synonyms

• o-Propoxyphenol
• Phenol, 2-propoxy-
• EINECS 228-484-0
• AI3-08096
• JFSVGKRARHIICJ-UHFFFAOYSA-
• DTXSID90211901
• NSC 6186
• RefChem:855321
• DTXCID80134392
• 228-484-0
• InChI=1/C9H12O2/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,10H,2,7H2,1H3
• 6280-96-2
• 2-propoxy-phenol
• MFCD06655033
• Phenol, propoxy-
• 1-hydroxy-2-propoxybenzene
• 0-propoxyphenol
• NSC6186
• 2-Propoxyphenol #
• ortho-normalpropoxyphenol
• SCHEMBL71515
• SCHEMBL182654
• SCHEMBL843970
• SCHEMBL1702501
• SCHEMBL1805086
• SCHEMBL8968814
• SCHEMBL9086872
• CHEMBL2252443
• SCHEMBL27458021
• HMS1788H05
• NSC-6186
• SBB042645
• AKOS000271027
• DS-5243
• CS-0152050
• NS00035174
• EN300-09246
• D95014
• 280P962
• Z55993120

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.94%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.75%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.47%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.80%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.01%	94.00%

Plants that contains it

• Croton nepetifolius

Cross-Links

• PubChem: 80476
• LOTUS: LTS0202481
• wikiData: Q72502557