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Phtalate
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Ester
| Canonical Smiles | [O-]C(=O)c1ccccc1C(=O)[O-] |
|---|---|
| InChI | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 |
| InChIKey | XNGIFLGASWRNHJ-UHFFFAOYSA-L |
| Formula | C8H4O4-2 |
| HBA | 4 |
| HBD | 0 |
| MW | 164.12 |
| Rotatable Bonds | 2 |
| TPSA | 80.26 |
| LogP | -1.59 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 12 |
| Formal Charge | -2 |
| Fraction CSP3 | 0.0 |
| Exact Mass | 164.01 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia arborescens | Asteraceae | Plantae | 72386 |
Showing of synonyms
Phtalate
Phthalate
3198-29-6
Benzene-1,2-dicarboxylate
Phthalic acid dipotassium salt
Phthalate(2-)
Z phthalate
3c2r
1,2-benzenedicarboxylate
1,2-Benzenecarboxylic acid
CHEBI:17563
DTXSID10185812
XNGIFLGASWRNHJ-UHFFFAOYSA-L
BBL002898
STK379528
AKOS005449627
1,2-Benzenedicarboxylic acid, ion(2-)
A843025
Q27102460
- Abderrahim A, Belhamel K, et al. (2010). Chemical composition of the essential oil from Artemisia arborescens L. growing wild in Algeria.. Records of Natural Products,2010,4(1),87-90. [View]
CPRiL:
9515
SMILES: c1ccccc1
Level: 0
Mol. Weight: 164.12 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.21
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.24
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.81
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.01
- Plasma Protein Binding
- 33.97
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.28
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.05
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.53
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.14
- 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
- -0.54
- Rat (Acute)
- 2.0
- Rat (Chronic Oral)
- 3.48
- Fathead Minnow
- 3.07
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 296.65
- Hydration Free Energy
- -7.56
- Log(D) at pH=7.4
- -1.41
- Log(P)
- 0.99
- Log S
- -1.75
- Log(Vapor Pressure)
- -3.23
- Melting Point
- 180.35
- pKa Acid
- 3.01
- pKa Basic
- 4.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Acidic phospholipase A2 3 | P60045 | PA2A3_NAJSG | Naja sagittifera | 3 | 0.9369 |
| Acidic phospholipase A2 3 | P60045 | PA2A3_NAJSG | Naja sagittifera | 3 | 0.9369 |
| Metallo-beta-lactamase type 2 | P26918 | BLAB_AERHY | Aeromonas hydrophila | 3 | 0.8380 |
| Metallo-beta-lactamase type 2 | P26918 | BLAB_AERHY | Aeromonas hydrophila | 3 | 0.8380 |
| Prolyl 3-hydroxylase OGFOD1 | Q8N543 | OGFD1_HUMAN | Homo sapiens | 3 | 0.8366 |
| Prolyl 3-hydroxylase OGFOD1 | Q8N543 | OGFD1_HUMAN | Homo sapiens | 3 | 0.8366 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7861 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7861 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7819 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7819 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 3 | 0.7568 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 3 | 0.7568 |
| Polymerase acidic protein | Q5EP34 | Q5EP34_9INFA | Influenza A virus | 2 | 0.7484 |
| Polymerase acidic protein | Q5EP34 | Q5EP34_9INFA | Influenza A virus | 2 | 0.7484 |
| Anthranilate phosphoribosyltransferase | P9WFX5 | TRPD_MYCTU | Mycobacterium tuberculosis | 3 | 0.7332 |
| Anthranilate phosphoribosyltransferase | P9WFX5 | TRPD_MYCTU | Mycobacterium tuberculosis | 3 | 0.7332 |
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 2 | 0.7307 |
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 2 | 0.7307 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7258 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7258 |
| Hypoxia-inducible factor 1-alpha inhibitor | Q9NWT6 | HIF1N_HUMAN | Homo sapiens | 3 | 0.7201 |
| Hypoxia-inducible factor 1-alpha inhibitor | Q9NWT6 | HIF1N_HUMAN | Homo sapiens | 3 | 0.7201 |
| Angiotensin-converting enzyme | Q10714 | ACE_DROME | Drosophila melanogaster | 2 | 0.7143 |
| Angiotensin-converting enzyme | Q10714 | ACE_DROME | Drosophila melanogaster | 2 | 0.7143 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7123 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7123 |
| 4-hydroxyphenylacetate 3-monooxygenase, reductase component | Q5SJP7 | HPAC_THET8 | Thermus thermophilus | 3 | 0.7109 |
| 4-hydroxyphenylacetate 3-monooxygenase, reductase component | Q5SJP7 | HPAC_THET8 | Thermus thermophilus | 3 | 0.7109 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7106 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7106 |
| Neutrophil gelatinase-associated lipocalin | P80188 | NGAL_HUMAN | Homo sapiens | 3 | 0.7071 |
| Neutrophil gelatinase-associated lipocalin | P80188 | NGAL_HUMAN | Homo sapiens | 3 | 0.7071 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7054 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7054 |
| 3-oxoacyl-[acyl-carrier-protein] synthase 1 | Q2YQQ9 | Q2YQQ9_BRUA2 | Brucella abortus | 3 | 0.7023 |
| 3-oxoacyl-[acyl-carrier-protein] synthase 1 | Q2YQQ9 | Q2YQQ9_BRUA2 | Brucella abortus | 3 | 0.7023 |
| Xanthine dehydrogenase/oxidase | P22985 | XDH_RAT | Rattus norvegicus | 3 | 0.7013 |
| Xanthine dehydrogenase/oxidase | P22985 | XDH_RAT | Rattus norvegicus | 3 | 0.7013 |