Diethoxydimethylsilane

Details

• Internal ID: 16c53382-d31a-4325-aaaf-c3e64730b452
• Taxonomy: Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Alkoxysilanes
• IUPAC Name: diethoxy(dimethyl)silane
• SMILES (Canonical): CCO[Si](C)(C)OCC
• SMILES (Isomeric): CCO[Si](C)(C)OCC
• InChI: InChI=1S/C6H16O2Si/c1-5-7-9(3,4)8-6-2/h5-6H2,1-4H3
• InChI Key: YYLGKUPAFFKGRQ-UHFFFAOYSA-N
• Popularity: 282 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₆O₂Si
• Molecular Weight: 148.28 g/mol
• Exact Mass: 148.091956283 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 78-62-6
• Dimethyldiethoxysilane
• Diethoxy(dimethyl)silane
• Silane, diethoxydimethyl-
• Dimethyl-diethoxysilan
• Dimethylsilicondiethoxide
• Dimethyl-diethoxysilan [Czech]
• CCRIS 1321
• KBE 22
• dimethyl diethoxy silane
• EINECS 201-127-6
• NSC 77085
• UN2380
• BRN 1736110
• UNII-I3931J3ZJ2
• DTXSID6052538
• I3931J3ZJ2
• NSC-77085
• 4-04-00-04101 (Beilstein Handbook Reference)
• 118529-50-3
• C6H16O2Si
• diethoxyldimethylsilane
• Silano, dietoxidimetil-
• Diethoxydimethylsilane, 97%
• SCHEMBL64126
• SILANE,DIETHOXY,DIMETHYL
• EXP-49
• CHEMBL3561087
• DTXCID7031111
• AMY22293
• NSC77085
• Tox21_303834
• WLN: 2O-SI-1&1&O2
• CD5600
• MFCD00009068
• NA2380
• AKOS008901253
• UN 2380
• CAS-78-62-6
• NCGC00357107-01
• LS-145179
• D0454
• FT-0624763
• FT-0625130
• Diethoxydimethylsilane, purum, >=97.0% (GC)
• S07125
• Q424884
• Dimethyldiethoxysilane [UN2380] [Flammable liquid]
• J-520257
• Dimethyldiethoxysilane [UN2380] [Flammable liquid]
• InChI=1/C6H16O2Si/c1-5-7-9(3,4)8-6-2/h5-6H2,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	+	0.6894	68.94%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5810	58.10%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9669	96.69%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9145	91.45%
P-glycoprotein inhibitior	-	0.9825	98.25%
P-glycoprotein substrate	-	0.9908	99.08%
CYP3A4 substrate	-	0.7358	73.58%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7630	76.30%
CYP3A4 inhibition	-	0.9959	99.59%
CYP2C9 inhibition	-	0.8761	87.61%
CYP2C19 inhibition	-	0.8639	86.39%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8545	85.45%
CYP2C8 inhibition	-	0.9604	96.04%
CYP inhibitory promiscuity	-	0.9495	94.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.5860	58.60%
Eye corrosion	+	0.9464	94.64%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.6121	61.21%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8525	85.25%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6184	61.84%
skin sensitisation	-	0.8127	81.27%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.8397	83.97%
Acute Oral Toxicity (c)	III	0.4654	46.54%
Estrogen receptor binding	-	0.8959	89.59%
Androgen receptor binding	-	0.9026	90.26%
Thyroid receptor binding	-	0.8034	80.34%
Glucocorticoid receptor binding	-	0.8661	86.61%
Aromatase binding	-	0.8758	87.58%
PPAR gamma	-	0.8103	81.03%
Honey bee toxicity	-	0.9482	94.82%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4285	42.85%

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	86.09%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 62322
• NPASS: NPC217229