Tetraethylammonium chloride

Details

• Internal ID: dbd4157f-77a8-4ce0-92bd-c6be8d4da3bf
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Tetraalkylammonium salts
• IUPAC Name: tetraethylazanium;chloride
• SMILES (Canonical): CC[N+](CC)(CC)CC.[Cl-]
• SMILES (Isomeric): CC[N+](CC)(CC)CC.[Cl-]
• InChI: InChI=1S/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChI Key: YMBCJWGVCUEGHA-UHFFFAOYSA-M
• Popularity: 5,388 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₂₀ClN
• Molecular Weight: 165.70 g/mol
• Exact Mass: 165.1284273 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.11
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 56-34-8
• Tetraethyl ammonium chloride
• Etamon chloride
• Tea chloride
• TEAC
• tetraethylammoniumchloride
• N,N,N-Triethylethanaminium chloride
• Ethanaminium, N,N,N-triethyl-, chloride
• MFCD00011828
• tetraethylazanium chloride
• tetraethylazanium;chloride
• C8H20ClN
• tetraethyl-ammonium chloride
• EINECS 200-267-5
• Et4NCl
• Ammonium, tetraethyl-, chloride
• CHEBI:78161
• C8H20N.Cl
• UNII-8B82Z83XNN
• NCGC00094439-01
• Tetraethylammonium (chloride)
• 8B82Z83XNN
• DTXSID6041137
• N,N,N,N-TETRAETHYLAMMONIUM CHLORIDE
• N,N,N-Triethylethanaminium chloride (1:1)
• DTXCID4021137
• CAS-56-34-8
• AK164439
• tetraethylammonium-chloride
• tetra-ethylammonium chloride
• Lopac0_001185
• SCHEMBL49847
• tetra-ethyl ammonium chloride
• MLS001056762
• Tetra ethyl Ammonium Chloride
• C8-H20-N.Cl
• CHEMBL434435
• Tetraethylammonium chloride (TEA)
• YMBCJWGVCUEGHA-UHFFFAOYSA-M
• HMS2233B21
• HMS3263N11
• HMS3372P01
• HY-B1793
• Tox21_111281
• Tox21_302129
• Tox21_501185
• AC7871
• HB1088
• AKOS017345097
• Tox21_111281_1
• CCG-222489
• JC10005
• LP01185
• TETRAETHYLAMMONIUM CHLORIDE [MI]
• NCGC00016008-04
• NCGC00255648-01
• NCGC00261870-01
• AS-11727
• LS-19031
• SMR000326719
• SY013931
• CS-0013826
• EU-0101185
• FT-0631248
• T0095
• Tetraethylammonium chloride, >=98.0% (AT)
• T 2265
• EN300-7393056
• Ethanaminium, N,N,N-triethyl-, chloride (1:1)
• Tetraethylammonium chloride, >=98% (titration)
• SR-01000075347
• J-524852
• Q7706336
• SR-01000075347-1
• Tetraethylammonium chloride, Vetec(TM) reagent grade, 98%
• Tetraethylammonium chloride, for electrochemical analysis, >=99.0%
• Tetraethylammonium chloride, BioUltra, for molecular biology, >=99.0% (AT)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6723	67.23%
Caco-2	+	0.8364	83.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.7719	77.19%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9333	93.33%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9698	96.98%
CYP3A4 substrate	-	0.8104	81.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.9724	97.24%
CYP2C9 inhibition	-	0.8821	88.21%
CYP2C19 inhibition	-	0.8461	84.61%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8525	85.25%
CYP2C8 inhibition	-	0.9785	97.85%
CYP inhibitory promiscuity	-	0.8657	86.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6406	64.06%
Eye corrosion	+	0.7989	79.89%
Eye irritation	+	0.9961	99.61%
Skin irritation	+	0.7309	73.09%
Skin corrosion	+	0.8208	82.08%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7559	75.59%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	-	0.7126	71.26%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6138	61.38%
Acute Oral Toxicity (c)	III	0.4689	46.89%
Estrogen receptor binding	-	0.9160	91.60%
Androgen receptor binding	-	0.9182	91.82%
Thyroid receptor binding	-	0.8519	85.19%
Glucocorticoid receptor binding	-	0.8931	89.31%
Aromatase binding	-	0.8017	80.17%
PPAR gamma	-	0.8371	83.71%
Honey bee toxicity	-	0.9699	96.99%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.5697	56.97%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	25118.9 nM	Potency	via CMAUP
CHEMBL3797	Q13315	Serine-protein kinase ATM	25118.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.34%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.37%	95.93%
CHEMBL2581	P07339	Cathepsin D	83.30%	98.95%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 5946
• NPASS: NPC258096
• ChEMBL: CHEMBL434435