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Basic Description
| Specifications & Purity | ≥95% |
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Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxyacetic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorophenoxyacetates |
| Alternative Parents | Phenoxy compounds Phenol ethers Benzyl alcohols Chlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Chlorophenoxyacetate - Phenoxy compound - Benzyl alcohol - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Alcohol - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Carbonyl group - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorophenoxyacetates. These are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring. |
| External Descriptors | Not available |
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Associated Targets(Human)
EHMT2
Tchem
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
ampC
Beta-lactamase AmpC (62480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mapt
Microtubule-associated protein tau (6 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetic acid |
|---|---|
| INCHI | InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13) |
| InChIKey | ZJRUTGDCLVIVRD-UHFFFAOYSA-N |
| Smiles | C1=CC(=C(C=C1Cl)CO)OCC(=O)O |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)CO)OCC(=O)O |
| Alternate CAS | 6386-63-6 |
| PubChem CID | 22883 |
| Molecular Weight | 216.62 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 216.620 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 216.019 Da |
| Monoisotopic Mass | 216.019 Da |
| Topological Polar Surface Area | 66.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 197.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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