Dimethyl Phthalate

Details

• Internal ID: 3aa7012d-4692-41c4-b787-c0b85721ca53
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: dimethyl benzene-1,2-dicarboxylate
• SMILES (Canonical): COC(=O)C1=CC=CC=C1C(=O)OC
• SMILES (Isomeric): COC(=O)C1=CC=CC=C1C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
• InChI Key: NIQCNGHVCWTJSM-UHFFFAOYSA-N
• Popularity: 2,269 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: 1.60
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 131-11-3
• DIMETHYLPHTHALATE
• Avolin
• Mipax
• Palatinol M
• Solvarone
• Fermine
• Solvanom
• Dimethyl o-phthalate
• Unimoll DM
• Phthalic acid dimethyl ester
• Repeftal
• Methyl phthalate
• dimethyl benzene-1,2-dicarboxylate
• Dimethyl 1,2-benzenedicarboxylate
• 1,2-Benzenedicarboxylic acid, dimethyl ester
• Phthalsaeuredimethylester
• Dimethyl benzene-o-dicarboxylate
• ENT 262
• dimethylphtalate
• DMF (insect repellant)
• Dimethyl benzeneorthodicarboxylate
• RCRA waste number U102
• Phtalate de dimethyle
• DTXSID3022455
• 08X7F5UDJM
• NSC-15398
• Dimethylester kyseliny ftalove
• AI3-00262
• Phthalic acid methyl ester
• 1,2-dimethyl benzene-1,2-dicarboxylate
• DTXCID502455
• Dimethyl 1,2-benzendicarboxylate
• o-Dimethyl phthalate
• RefChem:5763
• DMF (insect repellent)
• 205-011-6
• Phthalic acid, dimethyl ester
• 1,2-Benzenedicarboxylic acid, 1,2-dimethyl ester
• NSC 15398
• DMF, insect repellent
• MFCD00008425
• CHEBI:4609
• CHEMBL323348
• Phthalic acid, bis-methyl ester
• NCGC00090692-02
• Dimethyl phthalate 5000 microg/mL in Methanol
• Dimethyl phthalate, >=99%
• Caswell No. 380
• methyl 2-(methoxycarbonyl)benzoate
• CAS-131-11-3
• Dimethyl phthalate [BSI:ISO]
• CCRIS 2674
• HSDB 1641
• PHTHALIC ACID DIMETHYL ESTER (D6)
• Phthalsaeuredimethylester [German]
• Phtalate de dimethyle [ISO-French]
• EINECS 205-011-6
• Dimethyl phthalate, PESTANAL(R), analytical standard
• RCRA waste no. U102
• UNII-08X7F5UDJM
• Dimethylester kyseliny ftalove [Czech]
• EPA Pesticide Chemical Code 028002
• Benzenedicarboxylic acid, dimethyl ester
• Density Standard 1191 kg/m3
• Kemester DMP
• Kodaflex DMP
• 1,dimethyl ester
• Uniplex 110
• Dimethyl orthophthalate
• 1,2-dimethyl phthalate
• Dimethyl phthalate, 99%
• Dimethyl phthalate [USP]
• EC 205-011-6
• WLN: 1OVR BVO1
• 1,2-benzenedicarboxylic acid 1,2-dimethyl ester
• SCHEMBL34630
• Dimethyl phthalate, AR,99%
• Dimethyl phthalate, CP,99%
• MLS002177801
• BIDD:ER0349
• Dimethyl phthalate (Standard)
• SCHEMBL130031
• SCHEMBL670604
• orb1303810
• SCHEMBL7647064
• DIMETHYL PHTHALATE [II]
• DIMETHYL PHTHALATE [MI]
• DIMETHYL PHTHALATE [ISO]
• SCHEMBL29500970
• HY-N7106R
• DIMETHYL PHTHALATE [HSDB]
• MSK1116
• HMS5084E16
• DIMETHYL PHTHALATE [MART.]
• DIMETHYL PHTHALATE [WHO-DD]
• HY-N7106
• NSC15398
• Tox21_113536
• Tox21_202145
• Tox21_301045
• BDBM50090983
• s5378
• SBB060335
• STL283931
• AKOS008969337
• CCG-266531
• DB13336
• NE10578
• NCGC00090692-01
• NCGC00090692-03
• NCGC00090692-04
• NCGC00090692-05
• NCGC00090692-06
• NCGC00254947-01
• NCGC00259694-01
• BS-20466
• SMR000777937
• DB-062803
• TR-004245
• benzene-1,2-dicarboxylic acid dimethyl ester
• CS-0013572
• NS00010268
• P0302
• ST50406382
• EN300-18366
• G72747
• Dimethyl phthalate, SAJ special grade, >=99.0%
• F358221
• Q423551
• Z57902306
• Density Standard 1191 kg/m3, H&D Fitzgerald Ltd. Quality
• Phthalic acid, bis-methyl ester 1000 microg/mL in Acetonitrile
• BENZENE,1,2-DICARBOXYLIC ACID,DIMETHYL ESTER (PHTHALIC ACID,DIMETHYL ESTER)
• InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.6681	66.81%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8922	89.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9672	96.72%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9033	90.33%
P-glycoprotein inhibitior	-	0.9541	95.41%
P-glycoprotein substrate	-	0.9875	98.75%
CYP3A4 substrate	-	0.7191	71.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.9692	96.92%
CYP2C9 inhibition	-	0.9469	94.69%
CYP2C19 inhibition	-	0.9118	91.18%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.7167	71.67%
CYP2C8 inhibition	-	0.8417	84.17%
CYP inhibitory promiscuity	-	0.8348	83.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5574	55.74%
Carcinogenicity (trinary)	Non-required	0.7409	74.09%
Eye corrosion	+	0.5764	57.64%
Eye irritation	+	0.9911	99.11%
Skin irritation	-	0.7120	71.20%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6290	62.90%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	-	0.6414	64.14%
skin sensitisation	+	0.4783	47.83%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7482	74.82%
Acute Oral Toxicity (c)	IV	0.6310	63.10%
Estrogen receptor binding	-	0.6796	67.96%
Androgen receptor binding	-	0.7486	74.86%
Thyroid receptor binding	-	0.7965	79.65%
Glucocorticoid receptor binding	-	0.9013	90.13%
Aromatase binding	-	0.8157	81.57%
PPAR gamma	-	0.8465	84.65%
Honey bee toxicity	-	0.9774	97.74%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9775	97.75%

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	91.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.74%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.21%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.66%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.42%	86.33%

Plants that contains it

• Allium ampeloprasum
• Angelica sinensis
• Cryptotaenia canadensis
• Ephedra sinica
• Glycyrrhiza
• Paederia foetida
• Polyscias bracteata subsp. subincisa
• Schisandra chinensis
• Typha angustifolia
• Typha orientalis
• Wurfbainia neoaurantiaca
• Zingiber officinale

Cross-Links

• PubChem: 8554
• NPASS: NPC31786
• LOTUS: LTS0152765
• wikiData: Q423551