1,4-Diethylbenzene

Details

• Internal ID: 20306d91-f0d7-476e-b8a8-cd4caa0daa5e
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,4-diethylbenzene
• SMILES (Canonical): CCC1=CC=C(C=C1)CC
• SMILES (Isomeric): CCC1=CC=C(C=C1)CC
• InChI: InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
• InChI Key: DSNHSQKRULAAEI-UHFFFAOYSA-N
• Popularity: 245 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄
• Molecular Weight: 134.22 g/mol
• Exact Mass: 134.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 105-05-5
• p-Diethylbenzene
• Benzene, 1,4-diethyl-
• p-Ethylethylbenzene
• Benzene, p-diethyl-
• para-Diethylbenzene
• 1,4-diethyl-benzene
• HSDB 4083
• EINECS 203-265-2
• UNII-0PSM16X42D
• 0PSM16X42D
• DTXSID4026711
• CHEBI:34062
• EC 203-265-2
• 1,4-diethylbenzen
• DIETHYLBENZENE, P-
• 1,4-Diethylbenzene, 96%
• BIDD:ER0274
• DIETHYLBENZENE, 1,4-
• DTXCID706711
• CHEMBL3187283
• 1,4-DIETHYLBENZENE [HSDB]
• p-Diethylbenzene 1,4-Diethylbenzene
• Tox21_200146
• MFCD00009264
• AKOS009031101
• 1,4-Diethylbenzene, analytical standard
• NCGC00248539-01
• NCGC00257700-01
• AS-13583
• CAS-105-05-5
• LS-29830
• D0479
• FT-0606869
• EN300-21456
• 1,4-Diethylbenzene 100 microg/mL in Methanol
• D88164
• Q-200084
• Q27115785
• InChI=1/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.9893	98.93%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Lysosomes	0.5263	52.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9560	95.60%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8214	82.14%
P-glycoprotein inhibitior	-	0.9803	98.03%
P-glycoprotein substrate	-	0.9718	97.18%
CYP3A4 substrate	-	0.8341	83.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3634	36.34%
CYP3A4 inhibition	-	0.9417	94.17%
CYP2C9 inhibition	-	0.8933	89.33%
CYP2C19 inhibition	-	0.8870	88.70%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.6414	64.14%
CYP2C8 inhibition	-	0.9440	94.40%
CYP inhibitory promiscuity	-	0.6442	64.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5981	59.81%
Carcinogenicity (trinary)	Warning	0.5215	52.15%
Eye corrosion	+	0.9901	99.01%
Eye irritation	+	0.9961	99.61%
Skin irritation	+	0.8986	89.86%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5853	58.53%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	+	0.9827	98.27%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7660	76.60%
Acute Oral Toxicity (c)	III	0.8477	84.77%
Estrogen receptor binding	-	0.8693	86.93%
Androgen receptor binding	-	0.7330	73.30%
Thyroid receptor binding	-	0.7757	77.57%
Glucocorticoid receptor binding	-	0.9018	90.18%
Aromatase binding	-	0.7906	79.06%
PPAR gamma	-	0.8399	83.99%
Honey bee toxicity	-	0.9547	95.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9187	91.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.38%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.92%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	81.85%	90.17%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia
• Atractylodes lancea
• Atractylodes macrocephala
• Crocus sativus

Cross-Links

• PubChem: 7734
• NPASS: NPC54368