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2,3-dimethoxy-1,4-benzoquinone
- Family: Plantae - Bignoniaceae
- Kingdom: Plantae
- Class: Benzoquinone
| Canonical Smiles | COC1=C(OC)C(=O)C=CC1=O |
|---|---|
| InChI | InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3 |
| InChIKey | NADHCXOXVRHBHC-UHFFFAOYSA-N |
| Formula | C8H8O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 168.15 |
| Rotatable Bonds | 2 |
| TPSA | 52.6 |
| LogP | 0.2 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.25 |
| Exact Mass | 168.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Newbouldia laevis | Bignoniaceae | Plantae | 211924 |
Showing of synonyms
2,3-dimethoxy-1,4-benzoquinone
3117-02-0
2,3-Dimethoxy-p-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-
JLV5JC86MZ
EINECS 221-489-9
NSC-56335
DTXSID70185095
NSC 56335
2,3-DIMETHOXY-2,5-CYCLOHEXADIENE-1,4-DIONE
DTXCID80107586
221-489-9
2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
2,3-Diimethoxy-1,4-benzoquinone
2,3-dimethoxy-[1,4]benzoquinone
2,3-dimethoxybenzo-1,4-quinone
NSC56335
MFCD00016366
UNII-JLV5JC86MZ
SCHEMBL49701
AKOS006344439
AC-6519
FD67332
AS-38794
CS-0172539
NS00029030
CPRiL:
421300
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 168.15 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.380
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.300
- Plasma Protein Binding
- 10.77
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- 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
- 4.250
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.220
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.260
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.840
- 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
- 1.740
- Rat (Acute)
- 2.450
- Rat (Chronic Oral)
- 2.230
- Fathead Minnow
- 3.980
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 274.980
- Hydration Free Energy
- -8.760
- Log(D) at pH=7.4
- 0.560
- Log(P)
- 0.27
- Log S
- -1.19
- Log(Vapor Pressure)
- -2.44
- Melting Point
- 134.26
- pKa Acid
- 5.77
- pKa Basic
- 3.38
No predicted protein targets found for this compound.