Triethylphosphine

Details

• Internal ID: 8744cff4-8b9d-4770-a740-d7bffd9d33a7
• Taxonomy: Organophosphorus compounds > Organic phosphines and derivatives
• IUPAC Name: triethylphosphane
• SMILES (Canonical): CCP(CC)CC
• SMILES (Isomeric): CCP(CC)CC
• InChI: InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
• InChI Key: RXJKFRMDXUJTEX-UHFFFAOYSA-N
• Popularity: 753 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₅P
• Molecular Weight: 118.16 g/mol
• Exact Mass: 118.091137476 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• TRIETHYLPHOSPHANE
• Phosphine, triethyl-
• Triethyl phosphine
• EINECS 209-068-8
• Phosphorus triethyl
• UNII-5W435D16PM
• BRN 0969170
• 5W435D16PM
• TRIETHYLPHOSPHINE [MI]
• DTXSID3060293
• CHEBI:39971
• (C2H5)3P
• 4-16-00-01699 (Beilstein Handbook Reference)
• phosphine, triethyl
• RefChem:191547
• DTXCID7041885
• UN2845
• 209-068-8
• InChI=1/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H
• RXJKFRMDXUJTEX-UHFFFAOYSA-N
• 554-70-1
• Triethylphosphorus
• PEt3
• MFCD00009256
• 3EP
• Et3P
• TL 409
• Triethylphosphine, 99%
• SCHEMBL41401
• Triethylphosphine 1M in THF
• Tl409
• Triethylphosphine, >=97.0%
• SCHEMBL3814449
• SCHEMBL3814451
• SCHEMBL5409330
• BCP04420
• AKOS015899969
• BP-30174
• DB-009865
• NS00033324
• EN300-7580364
• Q27104454

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.8540	85.40%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Lysosomes	0.6150	61.50%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.9670	96.70%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9263	92.63%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9715	97.15%
CYP3A4 substrate	-	0.7990	79.90%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7810	78.10%
CYP3A4 inhibition	-	0.9663	96.63%
CYP2C9 inhibition	-	0.8926	89.26%
CYP2C19 inhibition	-	0.9018	90.18%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	-	0.8051	80.51%
CYP2C8 inhibition	-	0.9834	98.34%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5090	50.90%
Eye corrosion	+	0.9873	98.73%
Eye irritation	+	0.9943	99.43%
Skin irritation	+	0.8616	86.16%
Skin corrosion	+	0.8906	89.06%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7696	76.96%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.5055	50.55%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5646	56.46%
Acute Oral Toxicity (c)	III	0.5809	58.09%
Estrogen receptor binding	-	0.9039	90.39%
Androgen receptor binding	-	0.9340	93.40%
Thyroid receptor binding	-	0.8430	84.30%
Glucocorticoid receptor binding	-	0.9084	90.84%
Aromatase binding	-	0.8338	83.38%
PPAR gamma	-	0.7933	79.33%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.3824	38.24%

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	86.63%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	85.46%	98.59%

Plants that contains it

• Liriope muscari
• Ophiopogon japonicus

Cross-Links

• PubChem: 27365
• NPASS: NPC41241
• LOTUS: LTS0142524
• wikiData: Q27104454