3-Ethylphenol
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | 3-Ethylphenol(F05633) |
| 2D Structure | |
| Description | 3-Ethylphenol belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group. |
| FRCD ID | F05633 |
| CAS Number | 620-17-7 |
| PubChem CID | 12101 |
| Formula | C8H10O |
| IUPAC Name | 3-ethylphenol |
| InChI Key | HMNKTRSOROOSPP-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3 |
| Canonical SMILES | CCC1=CC(=CC=C1)O |
| Isomeric SMILES | CCC1=CC(=CC=C1)O |
| Synonyms |
Phenol, 3-ethyl-
3-ETHYLPHENOL
620-17-7
m-Ethylphenol
Phenol, m-ethyl-
meta-Ethylphenol
1-Ethyl-3-hydroxybenzene
1-Hydroxy-3-ethylbenzene
3-Ethyl-phenol
UNII-0G9ZK222JX
|
| Classifies |
Predicted: Fungal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.167 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 80.6 |
| Monoisotopic Mass | 122.073 |
| Exact Mass | 122.073 |
| XLogP | 2.4 |
| 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+ | 0.9076 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.8868 |
| P-glycoprotein Substrate | Non-substrate | 0.6761 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9675 |
| Non-inhibitor | 0.9662 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8721 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7384 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7108 |
| CYP450 2D6 Substrate | Non-substrate | 0.8666 |
| CYP450 3A4 Substrate | Non-substrate | 0.7014 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6932 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7645 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9333 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6572 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8252 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6214 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7889 |
| Non-inhibitor | 0.9376 | |
| AMES Toxicity | Non AMES toxic | 0.9470 |
| Carcinogens | Non-carcinogens | 0.6717 |
| Fish Toxicity | High FHMT | 0.7973 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9798 |
| Honey Bee Toxicity | High HBT | 0.8192 |
| Biodegradation | Not ready biodegradable | 0.5987 |
| Acute Oral Toxicity | III | 0.4678 |
| Carcinogenicity (Three-class) | Non-required | 0.5872 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3170 | LogS |
| Caco-2 Permeability | 1.6122 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2622 | LD50, mol/kg |
| Fish Toxicity | 1.0934 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2007 | pIGC50, ug/L |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 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 ]