Dimethyl terephthalate

Details

• Internal ID: 27f6911d-549b-4fa2-ac8f-cbe0197f9ac6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > p-Phthalate esters
• IUPAC Name: dimethyl benzene-1,4-dicarboxylate
• SMILES (Canonical): COC(=O)C1=CC=C(C=C1)C(=O)OC
• SMILES (Isomeric): COC(=O)C1=CC=C(C=C1)C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
• InChI Key: WOZVHXUHUFLZGK-UHFFFAOYSA-N
• Popularity: 1,000 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 120-61-6
• Dimethyl p-phthalate
• 1,4-Benzenedicarboxylic acid, dimethyl ester
• Dimethyl 4-phthalate
• Di-Me terephthalate
• Dimethyl 1,4-benzenedicarboxylate
• Dimethyl p-benzenedicarboxylate
• Terephthalic Acid Dimethyl Ester
• Terephthalic acid, dimethyl ester
• dimethylterephthalate
• Methyl p-(methoxycarbonyl)benzoate
• dimethyl benzene-1,4-dicarboxylate
• Methyl 4-carbomethoxybenzoate
• NCI-C50055
• NSC 3503
• 1,4-Benzenedicarboxylic acid, 1,4-dimethyl ester
• Methyl 4-(carbomethoxy)benzoate
• MFCD00008440
• IKZ2470UNV
• DTXSID0020498
• NSC-3503
• Terephthalic acid, bis-methyl ester
• 1,4-dimethyl benzene-1,4-dicarboxylate
• DTXCID60498
• CAS-120-61-6
• CCRIS 266
• HSDB 2580
• Terephthalate, dimethyl
• TEREPHTHALIC ACID DIMETHYL ESTER (D6)
• EINECS 204-411-8
• UNII-IKZ2470UNV
• Dimethylester kyseliny tereftalove [Czech]
• AI3-02246
• 1,4-Benzenedicarboxylic acid dimethyl ester
• dimethyl terephtalate
• di-methyl terephthalate
• Dimethyl ester of 1,4-benzenedicarboxylic acid
• EC 204-411-8
• WLN: 1OVR DVO1
• TimTec1_001016
• DIMETYHL TEREPHTHALATE
• SCHEMBL23600
• terephtalic acid dimethylester
• terephthalic acid dimethylester
• CHEMBL1870757
• NSC3503
• CHEBI:156286
• HMS1536O04
• AMY40104
• Tox21_202268
• Tox21_300139
• DIMETHYL TEREPHTHALATE [HSDB]
• AKOS008902273
• NCGC00164075-01
• NCGC00164075-02
• NCGC00164075-03
• NCGC00164075-04
• NCGC00254036-01
• NCGC00259817-01
• AS-12906
• SY010818
• Dimethyl terephthalate, analytical standard
• benzene-1,4-dicarboxylic acid dimethyl ester
• FT-0625101
• T0015
• TEREPHTHALIC ACID DIMETHYL ESTER [MI]
• EN300-15446
• Dimethyl terephthalate, purum, >=99.0% (GC)
• Dimethyl terephthalate, ReagentPlus(R), >=99%
• A892159
• AQ-776/41343666
• Q421276
• J-004369
• 1,4-BENZENEDICARBOXYLIC ACID DIMETHYL ESTERWI
• BRD-K35424448-001-01-4
• Dimethyl terephthalate, Vetec(TM) reagent grade, 98%
• Z16251478
• F0001-0330
• Dimethyl terephthalate, Standard for quantitative NMR, TraceCERT(R)
• InChI=1/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	+	0.9146	91.46%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8464	84.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9607	96.07%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9195	91.95%
P-glycoprotein inhibitior	-	0.9692	96.92%
P-glycoprotein substrate	-	0.9846	98.46%
CYP3A4 substrate	-	0.7519	75.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.9690	96.90%
CYP2C9 inhibition	-	0.9552	95.52%
CYP2C19 inhibition	-	0.9604	96.04%
CYP2D6 inhibition	-	0.9664	96.64%
CYP1A2 inhibition	-	0.8120	81.20%
CYP2C8 inhibition	-	0.8462	84.62%
CYP inhibitory promiscuity	-	0.9197	91.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5310	53.10%
Carcinogenicity (trinary)	Non-required	0.7574	75.74%
Eye corrosion	+	0.6854	68.54%
Eye irritation	+	0.9961	99.61%
Skin irritation	-	0.7212	72.12%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7112	71.12%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5356	53.56%
skin sensitisation	-	0.5285	52.85%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5782	57.82%
Acute Oral Toxicity (c)	III	0.8132	81.32%
Estrogen receptor binding	-	0.6182	61.82%
Androgen receptor binding	-	0.7689	76.89%
Thyroid receptor binding	-	0.7846	78.46%
Glucocorticoid receptor binding	-	0.9101	91.01%
Aromatase binding	-	0.5094	50.94%
PPAR gamma	-	0.9120	91.20%
Honey bee toxicity	-	0.9868	98.68%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	88.85%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.94%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.86%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.13%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.87%	81.11%

Plants that contains it

• Cleistanthus monoicus
• Garcinia xanthochymus

Cross-Links

• PubChem: 8441
• LOTUS: LTS0276190
• wikiData: Q421276