Diethyl Phthalate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	35461004-8433-4913-98b3-a42589c3a196
Taxonomy	Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name	diethyl benzene-1,2-dicarboxylate
SMILES (Canonical)	CCOC(=O)C1=CC=CC=C1C(=O)OCC
SMILES (Isomeric)	CCOC(=O)C1=CC=CC=C1C(=O)OCC
InChI	InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChI Key	FLKPEMZONWLCSK-UHFFFAOYSA-N
Popularity	2,579 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₁₄O₄
Molecular Weight	222.24 g/mol
Exact Mass	222.08920892 g/mol
Topological Polar Surface Area (TPSA)	52.60 Å²
XlogP	2.50
Atomic LogP (AlogP)	2.04
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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84-66-2

Ethyl phthalate

phthalic acid diethyl ester

Anozol

Diethylphthalate

diethyl benzene-1,2-dicarboxylate

Neantine

Phthalol

Solvanol

Diethyl o-phthalate

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.7753	77.53%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.9078	90.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9657	96.57%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6012	60.12%
P-glycoprotein inhibitior	-	0.9322	93.22%
P-glycoprotein substrate	-	0.9918	99.18%
CYP3A4 substrate	-	0.6789	67.89%
CYP2C9 substrate	-	0.7945	79.45%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.9429	94.29%
CYP2C9 inhibition	-	0.7056	70.56%
CYP2C19 inhibition	-	0.7034	70.34%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7723	77.23%
CYP inhibitory promiscuity	-	0.5756	57.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5207	52.07%
Carcinogenicity (trinary)	Non-required	0.6602	66.02%
Eye corrosion	-	0.6710	67.10%
Eye irritation	+	0.9823	98.23%
Skin irritation	-	0.7122	71.22%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7865	78.65%
Micronuclear	-	0.8826	88.26%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	+	0.7787	77.87%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	+	0.6255	62.55%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5690	56.90%
Acute Oral Toxicity (c)	IV	0.6469	64.69%
Estrogen receptor binding	-	0.4869	48.69%
Androgen receptor binding	-	0.6642	66.42%
Thyroid receptor binding	-	0.6873	68.73%
Glucocorticoid receptor binding	-	0.7889	78.89%
Aromatase binding	-	0.5461	54.61%
PPAR gamma	-	0.6128	61.28%
Honey bee toxicity	-	0.9777	97.77%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8555	85.55%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	39810.7 nM 39810.7 nM	Potency Potency	via CMAUP via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.40%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	88.61%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.08%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.70%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.83%	95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Eleutherococcus sessiliflorus

Eupatorium fortunei

Festuca rubra