1,2,4-Trimethylbenzene
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Basic Info
| Common Name | 1,2,4-Trimethylbenzene(F05574) |
| 2D Structure | |
| Description | 1,2,4-Trimethylbenzene is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene. |
| FRCD ID | F05574 |
| CAS Number | 95-63-6 |
| PubChem CID | 7247 |
| Formula | C9H12 |
| IUPAC Name | 1,2,4-trimethylbenzene |
| InChI Key | GWHJZXXIDMPWGX-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 |
| Canonical SMILES | CC1=CC(=C(C=C1)C)C |
| Isomeric SMILES | CC1=CC(=C(C=C1)C)C |
| Wikipedia | 1,2,4-Trimethylbenzene |
| Synonyms |
95-63-6
Benzene, 1,2,4-trimethyl-
1,2,4-TRIMETHYLBENZENE
Pseudocumene
Pseudocumol
Psi-cumene
as-Trimethylbenzene
1,3,4-Trimethylbenzene
Uns-trimethylbenzene
1,2,5-Trimethylbenzene
|
| Classifies |
Plant Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.195 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 86 |
| Monoisotopic Mass | 120.094 |
| Exact Mass | 120.094 |
| XLogP | 3 |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.8969 |
| P-glycoprotein Substrate | Non-substrate | 0.7832 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9260 |
| Non-inhibitor | 0.9877 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8869 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5629 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7868 |
| CYP450 2D6 Substrate | Non-substrate | 0.7544 |
| CYP450 3A4 Substrate | Non-substrate | 0.7095 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6775 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9356 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8939 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9374 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6329 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9405 |
| Non-inhibitor | 0.9332 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5160 |
| Fish Toxicity | High FHMT | 0.8057 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9805 |
| Honey Bee Toxicity | High HBT | 0.7284 |
| Biodegradation | Not ready biodegradable | 0.7826 |
| Acute Oral Toxicity | III | 0.6305 |
| Carcinogenicity (Three-class) | Warning | 0.5220 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4623 | LogS |
| Caco-2 Permeability | 2.1556 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4125 | LD50, mol/kg |
| Fish Toxicity | 0.9037 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6551 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Sub-chronic inhalation toxicity of 1,2,4-trimethylbenzene (pseudocumene) in rats. | Int J Occup Med Environ Health | 2000 | 10967845 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Transcriptionally controlled transcription factor. Binds to DNA sites required for the transcription of alpha 1-antitrypsin, apolipoprotein CIII, transthyretin genes and HNF1-alpha. May be essential for development of the liver, kidney and intestine.
- Gene Name:
- HNF4A
- Uniprot ID:
- P41235
- Molecular Weight:
- 52784.205 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]