3-Phenoxybenzaldehyde

Details

• Internal ID: bfb302fc-aa6a-44b9-a581-378f88ae418f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-phenoxybenzaldehyde
• SMILES (Canonical): C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O
• SMILES (Isomeric): C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O
• InChI: InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H
• InChI Key: MRLGCTNJRREZHZ-UHFFFAOYSA-N
• Popularity: 197 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 39515-51-0
• m-Phenoxybenzaldehyde
• 3-Phenoxy-benzaldehyde
• Benzaldehyde, 3-phenoxy-
• 3-Formyldiphenyl Ether
• m-(Phenyloxy)benzaldehyde
• 5-phenoxybenzaldehyde
• 3-Phenoxybenzaldehyde-d5
• DTXSID3028005
• MFCD00003353
• 2ZI2173196
• DTXCID808005
• CAS-39515-51-0
• 3-phenoxy benzaldehyde
• EINECS 254-487-1
• BRN 0511662
• UNII-2ZI2173196
• m-phenoxy-benzaldehyde
• meta-phenoxybenzaldehyde
• 3-(phenoxy)benzaldehyde
• meta-phenoxy-benzaldehyde
• Permethrin EP Impurity D
• EC 254-487-1
• SCHEMBL98478
• 3-Phenoxybenzaldehyde, 98%
• 4-08-00-00242 (Beilstein Handbook Reference)
• CHEMBL22531
• PHENOXYBENZALDEHYDE, 3-
• MRLGCTNJRREZHZ-UHFFFAOYSA-
• BCP31636
• HY-Y0641
• Tox21_202368
• Tox21_303348
• AKOS000268561
• DS-0482
• NCGC00164346-01
• NCGC00164346-02
• NCGC00257412-01
• NCGC00259917-01
• AC-10909
• BP-12723
• AM20061089
• BB 0268602
• CS-0015401
• FT-0616310
• P0960
• EN300-20017
• A824597
• J-513023
• Q27255858
• Z104476426
• 3-Phenoxybenzaldehyde;3-Phenoxy-benzaldehyde;m-Phenoxybenzaldehyde
• InChI=1/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9010	90.10%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8782	87.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9268	92.68%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7876	78.76%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.6663	66.63%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7459	74.59%
CYP3A4 inhibition	-	0.9323	93.23%
CYP2C9 inhibition	-	0.7210	72.10%
CYP2C19 inhibition	+	0.8878	88.78%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	+	0.9002	90.02%
CYP2C8 inhibition	-	0.6303	63.03%
CYP inhibitory promiscuity	+	0.6230	62.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5976	59.76%
Carcinogenicity (trinary)	Warning	0.4887	48.87%
Eye corrosion	-	0.7650	76.50%
Eye irritation	+	0.9925	99.25%
Skin irritation	-	0.5496	54.96%
Skin corrosion	-	0.9971	99.71%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7377	73.77%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.9000	90.00%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7407	74.07%
Acute Oral Toxicity (c)	III	0.8783	87.83%
Estrogen receptor binding	+	0.6959	69.59%
Androgen receptor binding	-	0.7972	79.72%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	-	0.7254	72.54%
Aromatase binding	+	0.7896	78.96%
PPAR gamma	+	0.5793	57.93%
Honey bee toxicity	-	0.6569	65.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	+	0.9479	94.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.97%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.15%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.86%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.70%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.92%	94.73%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.46%	96.47%
CHEMBL240	Q12809	HERG	83.41%	89.76%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.29%	99.15%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.13%	94.23%
CHEMBL3194	P02766	Transthyretin	81.60%	90.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.50%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 38284
• LOTUS: LTS0003860
• wikiData: Q27255858