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Phtalic acid ester
- Family: Plantae - Fumariaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Isoquinoline Alkaloid
| Canonical Smiles | CCOC(=O)c1ccccc1C(=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 |
| InChIKey | FLKPEMZONWLCSK-UHFFFAOYSA-N |
| Formula | C12H14O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 222.24 |
| Rotatable Bonds | 4 |
| TPSA | 52.6 |
| LogP | 2.04 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 222.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Fumaria capreolata | Fumariaceae | Plantae | 1053349 |
| 2 | Fumaria bastardii | Fumariaceae | Plantae | 1155334 |
Showing of synonyms
Phtalic acid ester
DIETHYL PHTHALATE
84-66-2
Ethyl phthalate
Phthalic acid diethyl ester
Anozol
Diethyl benzene-1,2-dicarboxylate
Neantine
Phthalol
Solvanol
Diethyl o-phthalate
Palatinol A
Placidol E
Unimoll DA
Phthalsaeurediaethylester
O-Bis(ethoxycarbonyl)benzene
Diethyl 1,2-benzenedicarboxylate
1,2-Diethyl phthalate
Estol 1550
1,2-Benzenedicarboxylic acid, diethyl ester
Di-n-ethyl phthalate
O-Benzenedicarboxylic acid diethyl ester
Diethyl o-phenylenediacetate
Phthalic acid, diethyl ester
RCRA waste number U088
Diethylester kyseliny ftalove
NCI-C60048
NSC 8905
1,2-benzenedicarboxylic acid diethyl ester
CCRIS 2675
HSDB 926
CHEBI:34698
DPX-F5384
NSC-8905
EINECS 201-550-6
UNII-UF064M00AF
Diethyl-o-phthalate
BRN 1912500
O-phthalic acid, diethyl ester
UF064M00AF
DTXSID7021780
AI3-00329
DTXCID901780
PHTHALIC ACID ETHYL ESTER
EC 201-550-6
4-09-00-03172 (Beilstein Handbook Reference)
DIETHYL PHTHALATE (II)
DIETHYL PHTHALATE [II]
DIETHYL PHTHALATE (MART.)
DIETHYL PHTHALATE [MART.]
DIETHYL PHTHALATE (USP-RS)
DIETHYL PHTHALATE [USP-RS]
DIETHYL PHTHALATE (EP MONOGRAPH)
DIETHYL PHTHALATE [EP MONOGRAPH]
DIETHYL PHTHALATE (0)
201-550-6
Dep
Diethyl ester
Diethyl phthalate (acgih)
Diethylphthalate
Diethyl phtalate
1,2-diethyl benzene-1,2-dicarboxylate
Diethyl phthalate (NF)
Diethyl phthalate [NF]
1,2-Benzenedicarboxylic acid, 1,2-diethyl ester
NCGC00090974-03
O-Benzenedicarboxylic acid, diethyl ester
Diethyl phthalate, 99%
CAS-84-66-2
SMR000857334
Phthalsaeurediaethylester [German]
Diethyl phthalate, PESTANAL(R), analytical standard
Diethylester kyseliny ftalove [Czech]
RCRA waste no. U088
Diethy phthalate
Phthalic acid, bis-ethyl ester
Kodaflex DEP
MFCD00009111
Diethyl phthalic acid
Diethyl Phthalate, NF
Diethyl 1,2-benzenedioate
Bmse000846
Epitope ID:140105
WLN: 2OVR BVO2
Diethyl phthalate, >=99%
Diethyl phthalate, 99.5%
SCHEMBL22296
MLS001336021
MLS001336022
MLS002152901
MLS002177800
BIDD:ER0639
CHEMBL388558
Diethyl phthalate, >=99.5%
DIETHYL PHTHALATE [HSDB]
Diethyl-1,2-benzenedicarboxylate
DIETHYL PHTHALATE [VANDF]
ETHYL PHTHALATE [WHO-DD]
NSC8905
Diethyl phthalate, LR, >=99%
Phthalic acid, bis-isodecyl ester
HMS2233J05
HMS3369G01
PHTHALIC ACID,DIETHYL ESTER
Diethyl phthalate/dimethyl phthalate
STR04116
Tox21_111050
Tox21_201874
Tox21_300183
BBL011577
STL163320
AKOS000119867
PHTHALIC ACID ETHYL ESTER [MI]
NCGC00090974-01
NCGC00090974-02
NCGC00090974-04
NCGC00090974-05
NCGC00090974-06
NCGC00254098-01
NCGC00259423-01
Benzene-1,2-dicarboxylic acid diethyl ester
CS-0013981
NS00009893
P0296
Diethyl ester of 1,2-Benzenedicarboxylic acid
EN300-20094
D03804
Diethyl phthalate, SAJ special grade, >=98.0%
Q419811
F1908-0104
Diethyl phthalate, European Pharmacopoeia (EP) Reference Standard
Diethyl phthalate, United States Pharmacopeia (USP) Reference Standard
Diethyl Phthalate, Pharmaceutical Secondary Standard
Certified Reference Material
1,2-Benzenedicarboxylic acid 1,2-diethyl ester
InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H
- Maiza-Benabdesselam F, Khentache S, et al. (2007). Antioxidant activities of alkaloid extracts of two Algerian species of Fumaria : Fumaria capreolata and Fumaria bastardii. Records of Natural Products,2007,1(2-3),28-35. [View]
Pubchem:
6781
Cas:
84-66-2
Gnps:
CCMSLIB00005762615
Zinc:
ZINC000000001287
Kegg Ligand:
C14175
Chebi:
34698
Nmrshiftdb2:
10008631
Chembl:
CHEMBL388558
Comptox:
DTXSID7021780
CPRiL:
70604
SMILES: c1ccccc1
Level: 0
Mol. Weight: 222.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.25
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.14
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.18
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.29
- Plasma Protein Binding
- 13.25
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.97
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.65
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.62
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 3.32
- Rat (Acute)
- 1.74
- Rat (Chronic Oral)
- 2.49
- Fathead Minnow
- 4.13
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 287.8
- Hydration Free Energy
- -5.54
- Log(D) at pH=7.4
- 2.91
- Log(P)
- 2.3
- Log S
- -2.01
- Log(Vapor Pressure)
- -2.65
- Melting Point
- 1.19
- pKa Acid
- 10.45
- pKa Basic
- 2.54
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sterol 14alpha-demethylase | P9WPP9 | CP51_MYCTU | Mycobacterium tuberculosis | 3 | 0.9347 |
| Sterol 14alpha-demethylase | P9WPP9 | CP51_MYCTU | Mycobacterium tuberculosis | 3 | 0.9347 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.8964 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.8964 |
| Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.8806 |
| Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.8806 |
| Succinate dehydrogenase flavoprotein subunit | P0AC41 | SDHA_ECOLI | Escherichia coli | 3 | 0.8412 |
| Succinate dehydrogenase flavoprotein subunit | P0AC41 | SDHA_ECOLI | Escherichia coli | 3 | 0.8412 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.8313 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.8313 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8270 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8270 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.8185 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.8185 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7923 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7923 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7894 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7894 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 | Q13451 | FKBP5_HUMAN | Homo sapiens | 3 | 0.7853 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 | Q13451 | FKBP5_HUMAN | Homo sapiens | 3 | 0.7853 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7787 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7787 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7783 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7783 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 3 | 0.7760 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 3 | 0.7760 |
| Glycylpeptide N-tetradecanoyltransferase | A5K1A2 | A5K1A2_PLAVS | Plasmodium vivax | 3 | 0.7713 |
| Glycylpeptide N-tetradecanoyltransferase | A5K1A2 | A5K1A2_PLAVS | Plasmodium vivax | 3 | 0.7713 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7708 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7708 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.7704 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.7704 |
| Succinate dehydrogenase flavoprotein subunit | P0AC41 | SDHA_ECOLI | Escherichia coli | 3 | 0.7670 |
| Succinate dehydrogenase flavoprotein subunit | P0AC41 | SDHA_ECOLI | Escherichia coli | 3 | 0.7670 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7522 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7522 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 2 | 0.7486 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 2 | 0.7486 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 3 | 0.7463 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 3 | 0.7463 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7445 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7445 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 2 | 0.7444 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 2 | 0.7444 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7441 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7441 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7393 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7393 |
| Histone deacetylase 8 | Q9BY41 | HDAC8_HUMAN | Homo sapiens | 2 | 0.7350 |
| Histone deacetylase 8 | Q9BY41 | HDAC8_HUMAN | Homo sapiens | 2 | 0.7350 |
| Phenazine biosynthesis protein A/B | Q396C9 | Q396C9_BURL3 | Burkholderia lata | 2 | 0.7279 |
| Phenazine biosynthesis protein A/B | Q396C9 | Q396C9_BURL3 | Burkholderia lata | 2 | 0.7279 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7237 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7237 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7145 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7145 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7135 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7135 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7133 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7133 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 2 | 0.7127 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 2 | 0.7127 |
| Poly [ADP-ribose] polymerase 1 | P09874 | PARP1_HUMAN | Homo sapiens | 3 | 0.7125 |
| Poly [ADP-ribose] polymerase 1 | P09874 | PARP1_HUMAN | Homo sapiens | 3 | 0.7125 |
| Protein LlR18A | P52778 | L18A_LUPLU | Lupinus luteus | 2 | 0.7037 |
| Protein LlR18A | P52778 | L18A_LUPLU | Lupinus luteus | 2 | 0.7037 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7017 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7017 |