1,3-Diethylbenzene

Details

• Internal ID: 26c03921-2e78-4d77-bd9a-dfb2470e0fbf
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,3-diethylbenzene
• SMILES (Canonical): CCC1=CC(=CC=C1)CC
• SMILES (Isomeric): CCC1=CC(=CC=C1)CC
• InChI: InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3
• InChI Key: AFZZYIJIWUTJFO-UHFFFAOYSA-N
• Popularity: 179 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: 3.90
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• m-Diethylbenzene
• 141-93-5
• Benzene, 1,3-diethyl-
• Benzene, m-diethyl-
• m-Ethylethylbenzene
• Diethylbenzene, m-
• 1,3-diethyl-benzene
• HSDB 4082
• EINECS 205-511-4
• NSC 62102
• UNII-ZM2X7I1G8Y
• BRN 1903394
• ZM2X7I1G8Y
• DTXSID1022003
• NSC-62102
• 1,3-Diethylbenzene--d4
• 4-05-00-01066 (Beilstein Handbook Reference)
• 68584-01-0
• m-diethyl benzene
• meta-Diethylbenzene
• Benzene,3-diethyl-
• DTXCID402003
• WLN: 2R C2
• 1,3-DIETHYLBENZENE [HSDB]
• NSC62102
• EINECS 271-527-3
• Tox21_303896
• MFCD00009260
• AKOS015964280
• NCGC00356969-01
• 1,3-Diethylbenzene, >=98.0% (GC)
• AC-18367
• CAS-141-93-5
• LS-29828
• D0478
• FT-0606659
• 1,3-Diethylbenzene 100 microg/mL in Methanol
• A807834
• Q24816743
• InChI=1/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.9670	96.70%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Lysosomes	0.4845	48.45%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8515	85.15%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9376	93.76%
CYP3A4 substrate	-	0.7865	78.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3634	36.34%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.8881	88.81%
CYP2C19 inhibition	-	0.8850	88.50%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.7421	74.21%
CYP2C8 inhibition	-	0.8742	87.42%
CYP inhibitory promiscuity	-	0.6555	65.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5681	56.81%
Carcinogenicity (trinary)	Warning	0.4847	48.47%
Eye corrosion	+	0.9880	98.80%
Eye irritation	+	0.9944	99.44%
Skin irritation	+	0.8297	82.97%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5984	59.84%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.9628	96.28%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7600	76.00%
Acute Oral Toxicity (c)	III	0.8072	80.72%
Estrogen receptor binding	-	0.9400	94.00%
Androgen receptor binding	-	0.7654	76.54%
Thyroid receptor binding	-	0.7982	79.82%
Glucocorticoid receptor binding	-	0.8637	86.37%
Aromatase binding	-	0.8378	83.78%
PPAR gamma	-	0.8448	84.48%
Honey bee toxicity	-	0.9722	97.22%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9607	96.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.32%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.86%	100.00%

Plants that contains it

• Liquidambar orientalis

Cross-Links

• PubChem: 8864
• NPASS: NPC154649