1,4-Bis(Methoxymethyl)Benzene

Details

• Internal ID: c81ee974-7f2f-48b0-ba78-a9ec8d56c777
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 1,4-bis(methoxymethyl)benzene
• InChI: InChI=1S/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3
• InChI Key: DAJPMKAQEUGECW-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 6770-38-3
• Benzene, 1,4-bis(methoxymethyl)-
• p-Xylene Glycol Dimethyl Ether
• UNII-4V4WOT91ND
• 4V4WOT91ND
• DTXSID7044712
• EINECS 229-828-2
• NSC-137830
• DTXCID5024712
• DAJPMKAQEUGECW-UHFFFAOYSA-
• NSC 137830
• P-XYLYLENE GLYCOL DIMETHYL ETHER
• .ALPHA.,.ALPHA.'-DIMETHOXY-1,4-XYLENE
• P-XYLENE, .ALPHA.,.ALPHA.'-DIMETHOXY-
• RefChem:73144
• ALPHA,ALPHA'-DIMETHOXY-1,4-XYLENE
• P-XYLENE, ALPHA,ALPHA'-DIMETHOXY-
• 229-828-2
• DAJPMKAQEUGECW-UHFFFAOYSA-N
• InChI=1/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3
• MFCD00025903
• alpha,alpha'-Dimethoxy-p-xylene
• .alpha.,.alpha.'-Dimethoxy-p-xylene
• NSC137830
• PXDM
• 1,4-bis-methoxymethylbenzene
• SCHEMBL134443
• SCHEMBL6320526
• CHEMBL3181980
• SCHEMBL13313111
• SCHEMBL29123135
• 1,4-Bis(methoxymethyl)benzene #
• Tox21_301480
• AKOS005085216
• NCGC00256187-01
• SY052007
• CAS-6770-38-3
• 1,4-Bis(methoxymethyl)benzene, AldrichCPR
• B1530
• CS-0150193
• NS00022656
• 2H-903
• E78103
• Q27260545

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.9763	97.63%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6196	61.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9621	96.21%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9316	93.16%
P-glycoprotein inhibitior	-	0.9746	97.46%
P-glycoprotein substrate	-	0.9710	97.10%
CYP3A4 substrate	-	0.7493	74.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3589	35.89%
CYP3A4 inhibition	-	0.9813	98.13%
CYP2C9 inhibition	-	0.9663	96.63%
CYP2C19 inhibition	-	0.8569	85.69%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.6126	61.26%
CYP2C8 inhibition	-	0.8255	82.55%
CYP inhibitory promiscuity	-	0.8784	87.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5847	58.47%
Carcinogenicity (trinary)	Non-required	0.5431	54.31%
Eye corrosion	+	0.6048	60.48%
Eye irritation	+	0.9924	99.24%
Skin irritation	-	0.5435	54.35%
Skin corrosion	-	0.9884	98.84%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5704	57.04%
Micronuclear	-	0.9441	94.41%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	+	0.8460	84.60%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.4779	47.79%
Acute Oral Toxicity (c)	III	0.8784	87.84%
Estrogen receptor binding	-	0.8473	84.73%
Androgen receptor binding	-	0.7043	70.43%
Thyroid receptor binding	-	0.7208	72.08%
Glucocorticoid receptor binding	-	0.8916	89.16%
Aromatase binding	-	0.7299	72.99%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.8871	88.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	-	0.3731	37.31%

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	93.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.51%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.11%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.86%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.47%	94.45%

Plants that contains it

• Syringa vulgaris

Cross-Links

• PubChem: 81239
• NPASS: NPC106313