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2,2,6-trimethyl-2-cyclohexene-1,4-dione
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Endione
- Subclass: Cyclic Endione
| Canonical Smiles | O=C1C=C(C)C(=O)C(C1)(C)C |
|---|---|
| InChI | InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 |
| InChIKey | AYJXHIDNNLJQDT-UHFFFAOYSA-N |
| Formula | C9H12O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 152.19 |
| Rotatable Bonds | 0 |
| TPSA | 34.14 |
| LogP | 1.5 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.56 |
| Exact Mass | 152.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Marchantia polymorpha | Marchantiaceae | Plantae | 3197 |
| 2 | Nicotiana tabacum | Solanaceae | Plantae | 4097 |
Showing of synonyms
2,2,6-trimethyl-2-cyclohexene-1,4-dione
1125-21-9
Ketoisophorone
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
4-Oxoisophorone
2,6,6-Trimethylcyclohex-2-ene-1,4-dione
2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-
UNII-72WY3KLB5R
EINECS 214-406-2
72WY3KLB5R
DTXSID9021685
DTXCID701685
FEMA 3421
EC 214-406-2
2,2,6-trimethylcyclohex-2-en-1,4-dione
2-cyclohexene-1,4-dione, 2,6,6-trimethyl
2,2,6-Trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)
2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE [FHFI]
2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone)
2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone)
OIP cpd
TMEC-E-D
214-406-2
Ayjxhidnnljqdt-uhfffaoysa-n
Inchi=1/c9h12o2/c1-6-4-7(10)5-9(2,3)8(6)11/h4h,5h2,1-3h
4-Ketoisophorone
Oxopholone
Keto-Isophorone
Oxophorone
6-Oxoisophorone
4-Oxo-alpha-isophorone
FEMA No. 3421
Oxoisophorone
3,5,5-Trimethyl-2-cyclohexene-1,4-dione
2,6,6-Trimethyl-2-cyclohexen-1,4-dione
MFCD00043119
3,5,5-Trimethylcyclohex-2-en-1,4-dione
3,5,5-trimethylcyclohex-2-ene-1,4-dione
2-Cyclohexen-1,4-dione, 2,6,6-trimethyl
4-Oxo-.alpha.-isophorone
SCHEMBL444616
4-Oxoisophorone, >=98%, FG
CHEBI:179251
Tox21_201193
BBL027987
S3991
STK801843
AKOS005622552
CCG-266233
NCGC00248952-01
NCGC00258745-01
AS-14431
SY049954
2,6,6-trimethylcyclohex-2-en-1,4-dione
2,6,6-trimethylcyclohex-2-ene-1,4-dion
CAS-1125-21-9
DB-003240
HY-107832
2,2,6-Trimethyl-cyclohex-5-en-1,4-dione
2,6,6-trimethyl-cyclohex-2-ene-1,4-dione
3,5,5-trimethyl-cyclohex-2-en-1,4-dione
CS-0030708
K0034
NS00010663
EN300-198525
F12784
2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 98%
Q1490748
Z1255438584
2,6,6-Trimethyl-2-cyclohexene-1,4-dione, analytical standard
Pubchem:
62374
Cas:
1125-21-9
Zinc:
ZINC000003881445
Chebi:
179251
Nmrshiftdb2:
20026713
Comptox:
DTXSID9021685
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)CC1
Level: 0
Mol. Weight: 152.19 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.3
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.02
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.65
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.19
- Plasma Protein Binding
- 16.88
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- 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
- 8.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.76
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.88
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.76
- 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
- 2.68
- Rat (Acute)
- 2.06
- Rat (Chronic Oral)
- 1.7
- Fathead Minnow
- 3.55
- 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
- 225.33
- Hydration Free Energy
- -6.57
- Log(D) at pH=7.4
- 0.84
- Log(P)
- 1.46
- Log S
- -1.21
- Log(Vapor Pressure)
- -1.22
- Melting Point
- 35.09
- pKa Acid
- 8.8
- pKa Basic
- 4.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8716 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8688 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7846 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7527 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7474 |
| Dual specificity mitogen-activated protein kinase kinase 1 | Q02750 | MP2K1_HUMAN | Homo sapiens | 2 | 0.7370 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7303 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7208 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7020 |