Dibutyl terephthalate

Details

• Internal ID: 443915d3-39d4-4a53-9e7a-30188d3366b7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > p-Phthalate esters
• IUPAC Name: dibutyl benzene-1,4-dicarboxylate
• SMILES (Canonical): CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC
• SMILES (Isomeric): CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC
• InChI: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
• InChI Key: LQLQDKBJAIILIQ-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 1,4-Benzenedicarboxylic acid, dibutyl ester
• Terephthalic acid, dibutyl ester
• NSC 6349
• butyl terephthalate
• EINECS 217-803-9
• 1,4-Benzenedicarboxylic acid, 1,4-dibutyl ester
• BRN 2137106
• 7O6SH6VN97
• AI3-11048
• NSC-6349
• EC 217-803-9
• 217-803-9
• RefChem:586533
• 1962-75-0
• 1,4-dibutyl benzene-1,4-dicarboxylate
• dibutyl benzene-1,4-dicarboxylate
• dibutylterephthalate
• MFCD00043939
• Di-n-butylterephthalate
• UNII-7O6SH6VN97
• di-n-butyl terephthalate
• SCHEMBL37476
• orb1986130
• SCHEMBL6946559
• DTXSID3022168
• NSC6349
• CHEBI:180625
• Terephthalic acid, bis-butyl ester
• BAA96275
• AKOS026676550
• AS-57460
• SY311046
• DB-319107
• NS00010606
• D93388
• EN300-1699829
• F844065
• Q27268641
• F8880-2472

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.8749	87.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8237	82.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7473	74.73%
P-glycoprotein inhibitior	-	0.7949	79.49%
P-glycoprotein substrate	-	0.9494	94.94%
CYP3A4 substrate	-	0.6718	67.18%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.8980	89.80%
CYP2C9 inhibition	-	0.7507	75.07%
CYP2C19 inhibition	-	0.6447	64.47%
CYP2D6 inhibition	-	0.9189	91.89%
CYP1A2 inhibition	-	0.5686	56.86%
CYP2C8 inhibition	-	0.6007	60.07%
CYP inhibitory promiscuity	-	0.7821	78.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.5295	52.95%
Eye corrosion	-	0.7251	72.51%
Eye irritation	+	0.9135	91.35%
Skin irritation	-	0.8493	84.93%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4278	42.78%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7744	77.44%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5201	52.01%
Acute Oral Toxicity (c)	IV	0.7372	73.72%
Estrogen receptor binding	-	0.6114	61.14%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	+	0.5296	52.96%
Glucocorticoid receptor binding	-	0.8049	80.49%
Aromatase binding	+	0.6552	65.52%
PPAR gamma	-	0.7231	72.31%
Honey bee toxicity	-	0.9974	99.74%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9805	98.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.91%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.96%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.40%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.94%	90.17%

Plants that contains it

• Dolomiaea souliei

Cross-Links

• PubChem: 16066
• NPASS: NPC60354